├── PaDEL-Descriptor ├── AtomPairs2DFingerprintCount.xml ├── AtomPairs2DFingerprinter.xml ├── Descriptors.xls ├── EStateFingerprinter.xml ├── ExtendedFingerprinter.xml ├── Fingerprinter.xml ├── GraphOnlyFingerprinter.xml ├── KlekotaRothFingerprintCount.xml ├── KlekotaRothFingerprinter.xml ├── MACCSFingerprinter.xml ├── PaDEL-Descriptor.jar ├── PubchemFingerprinter.xml ├── SubstructureFingerprintCount.xml ├── SubstructureFingerprinter.xml ├── config ├── descriptors.xml ├── lib │ ├── ambit2-base-2.4.7-SNAPSHOT.jar │ ├── ambit2-core-2.4.7-SNAPSHOT(1).jar │ ├── ambit2-core-2.4.7-SNAPSHOT(2).jar │ ├── ambit2-core-2.4.7-SNAPSHOT(3).jar │ ├── ambit2-core-2.4.7-SNAPSHOT(4).jar │ ├── ambit2-core-2.4.7-SNAPSHOT.jar │ ├── ambit2-smarts-2.4.7-SNAPSHOT(1).jar │ ├── ambit2-smarts-2.4.7-SNAPSHOT(2).jar │ ├── ambit2-smarts-2.4.7-SNAPSHOT(3).jar │ ├── ambit2-smarts-2.4.7-SNAPSHOT(4).jar │ ├── ambit2-smarts-2.4.7-SNAPSHOT(5).jar │ ├── ambit2-smarts-2.4.7-SNAPSHOT(6).jar │ ├── ambit2-smarts-2.4.7-SNAPSHOT.jar │ ├── appframework-1.0.3.jar │ ├── cdk-1.4.15.jar │ ├── commons-cli-1.2(1).jar │ ├── commons-cli-1.2(2).jar │ ├── commons-cli-1.2(3).jar │ ├── commons-cli-1.2(4).jar │ ├── commons-cli-1.2(5).jar │ ├── commons-cli-1.2(6).jar │ ├── commons-cli-1.2(7).jar │ ├── commons-cli-1.2(8).jar │ ├── commons-cli-1.2.jar │ ├── guava-17.0.jar │ ├── jama(1).jar │ ├── jama(2).jar │ ├── jama(3).jar │ ├── jama(4).jar │ ├── jama(5).jar │ ├── jama(6).jar │ ├── jama(7).jar │ ├── jama.jar │ ├── jgrapht-0.6.0(1).jar │ ├── jgrapht-0.6.0(2).jar │ ├── jgrapht-0.6.0(3).jar │ ├── jgrapht-0.6.0(4).jar │ ├── jgrapht-0.6.0(5).jar │ ├── jgrapht-0.6.0(6).jar │ ├── jgrapht-0.6.0.jar │ ├── l2fprod-common-all(1).jar │ ├── l2fprod-common-all.jar │ ├── libPaDEL-Descriptor(1).jar │ ├── libPaDEL-Descriptor(2).jar │ ├── libPaDEL-Descriptor(3).jar │ ├── libPaDEL-Descriptor.jar │ ├── libPaDEL-Jobs(1).jar │ ├── libPaDEL-Jobs(2).jar │ ├── libPaDEL-Jobs(3).jar │ ├── libPaDEL-Jobs(4).jar │ ├── libPaDEL-Jobs(5).jar │ ├── libPaDEL-Jobs(6).jar │ ├── libPaDEL-Jobs(7).jar │ ├── libPaDEL-Jobs(8).jar │ ├── libPaDEL-Jobs.jar │ ├── libPaDEL.jar │ ├── swing-worker-1.1.jar │ ├── vecmath1.2-1.14.jar │ ├── xom-1.1(1).jar │ └── xom-1.1.jar └── license │ ├── LICENSE.txt │ ├── README - CDK │ ├── lgpl-2.1.txt │ └── lgpl.license ├── README.md ├── app.py ├── bioactivity_prediction_app.ipynb ├── descriptor_list.csv ├── descriptors_output.csv ├── example_acetylcholinesterase.txt ├── logo.png └── requirements.txt /PaDEL-Descriptor/AtomPairs2DFingerprintCount.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/AtomPairs2DFingerprintCount.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/AtomPairs2DFingerprinter.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/AtomPairs2DFingerprinter.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/Descriptors.xls: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/Descriptors.xls -------------------------------------------------------------------------------- /PaDEL-Descriptor/EStateFingerprinter.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/EStateFingerprinter.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/ExtendedFingerprinter.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/ExtendedFingerprinter.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/Fingerprinter.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/Fingerprinter.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/GraphOnlyFingerprinter.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/GraphOnlyFingerprinter.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/KlekotaRothFingerprintCount.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/KlekotaRothFingerprintCount.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/KlekotaRothFingerprinter.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/KlekotaRothFingerprinter.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/MACCSFingerprinter.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/MACCSFingerprinter.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/PaDEL-Descriptor.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/PaDEL-Descriptor.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/PubchemFingerprinter.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/PubchemFingerprinter.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/SubstructureFingerprintCount.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/SubstructureFingerprintCount.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/SubstructureFingerprinter.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/SubstructureFingerprinter.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/config -------------------------------------------------------------------------------- /PaDEL-Descriptor/descriptors.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/descriptors.xml -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-base-2.4.7-SNAPSHOT.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-base-2.4.7-SNAPSHOT.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(1).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(1).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(2).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(2).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(3).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(3).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(4).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(4).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(1).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(1).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(2).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(2).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(3).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(3).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(4).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(4).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(5).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(5).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(6).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(6).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/appframework-1.0.3.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/appframework-1.0.3.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/cdk-1.4.15.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/cdk-1.4.15.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/commons-cli-1.2(1).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/commons-cli-1.2(1).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/commons-cli-1.2(2).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/commons-cli-1.2(2).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/commons-cli-1.2(3).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/commons-cli-1.2(3).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/commons-cli-1.2(4).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/commons-cli-1.2(4).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/commons-cli-1.2(5).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/commons-cli-1.2(5).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/commons-cli-1.2(6).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/commons-cli-1.2(6).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/commons-cli-1.2(7).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/commons-cli-1.2(7).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/commons-cli-1.2(8).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/commons-cli-1.2(8).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/commons-cli-1.2.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/commons-cli-1.2.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/guava-17.0.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/guava-17.0.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jama(1).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jama(1).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jama(2).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jama(2).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jama(3).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jama(3).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jama(4).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jama(4).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jama(5).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jama(5).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jama(6).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jama(6).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jama(7).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jama(7).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jama.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jama.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jgrapht-0.6.0(1).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jgrapht-0.6.0(1).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jgrapht-0.6.0(2).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jgrapht-0.6.0(2).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jgrapht-0.6.0(3).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jgrapht-0.6.0(3).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jgrapht-0.6.0(4).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jgrapht-0.6.0(4).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jgrapht-0.6.0(5).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jgrapht-0.6.0(5).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jgrapht-0.6.0(6).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jgrapht-0.6.0(6).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/jgrapht-0.6.0.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/jgrapht-0.6.0.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/l2fprod-common-all(1).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/l2fprod-common-all(1).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/l2fprod-common-all.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/l2fprod-common-all.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Descriptor(1).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Descriptor(1).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Descriptor(2).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Descriptor(2).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Descriptor(3).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Descriptor(3).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Descriptor.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Descriptor.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Jobs(1).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Jobs(1).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Jobs(2).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Jobs(2).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Jobs(3).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Jobs(3).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Jobs(4).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Jobs(4).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Jobs(5).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Jobs(5).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Jobs(6).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Jobs(6).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Jobs(7).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Jobs(7).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Jobs(8).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Jobs(8).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL-Jobs.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL-Jobs.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/libPaDEL.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/libPaDEL.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/swing-worker-1.1.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/swing-worker-1.1.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/vecmath1.2-1.14.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/vecmath1.2-1.14.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/xom-1.1(1).jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/xom-1.1(1).jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/lib/xom-1.1.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/lib/xom-1.1.jar -------------------------------------------------------------------------------- /PaDEL-Descriptor/license/LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/license/LICENSE.txt -------------------------------------------------------------------------------- /PaDEL-Descriptor/license/README - CDK: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/license/README - CDK -------------------------------------------------------------------------------- /PaDEL-Descriptor/license/lgpl-2.1.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/license/lgpl-2.1.txt -------------------------------------------------------------------------------- /PaDEL-Descriptor/license/lgpl.license: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/PaDEL-Descriptor/license/lgpl.license -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/README.md -------------------------------------------------------------------------------- /app.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/app.py -------------------------------------------------------------------------------- /bioactivity_prediction_app.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/bioactivity_prediction_app.ipynb -------------------------------------------------------------------------------- /descriptor_list.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/descriptor_list.csv -------------------------------------------------------------------------------- /descriptors_output.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/descriptors_output.csv -------------------------------------------------------------------------------- /example_acetylcholinesterase.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/example_acetylcholinesterase.txt -------------------------------------------------------------------------------- /logo.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/logo.png -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dataprofessor/bioactivity-prediction-app/HEAD/requirements.txt --------------------------------------------------------------------------------