├── LICENSE.txt ├── README.md ├── RawData ├── AID1706 │ ├── active.smi │ └── inactive.smi ├── Chembl │ ├── Smiles │ │ └── chembl_120_Can.smi │ └── Test │ │ ├── Chembl_test.smi │ │ ├── Chembl_test.smi.[BRICS][135]_TSSA.csv │ │ ├── Chembl_test.smi.[BRICS][135]_skt.csv │ │ ├── Chembl_test.smi.[BRICS][135]_token.voc.smi │ │ ├── Chembl_test.smi.[BRICS_Base][94]_TSSA.csv │ │ ├── Chembl_test.smi.[BRICS_Base][94]_skt.csv │ │ ├── Chembl_test.smi.[BRICS_Base][94]_token.voc.smi │ │ ├── Chembl_test.smi.[BRICS_DY][102]_TSDY.csv │ │ ├── Chembl_test.smi.[BRICS_DY][102]_TSID.csv │ │ ├── Chembl_test.smi.[BRICS_DY][102]_skt.csv │ │ ├── Chembl_test.smi.[BRICS_DY][102]_token.voc.smi │ │ ├── Chembl_test.smi.[JTVAE][131]_TSSA.csv │ │ ├── Chembl_test.smi.[JTVAE][131]_skt.csv │ │ ├── Chembl_test.smi.[JTVAE][131]_token.voc.smi │ │ ├── Chembl_test.smi.[MMPA][125]_TSSA.csv │ │ ├── Chembl_test.smi.[MMPA][125]_skt.csv │ │ ├── Chembl_test.smi.[MMPA][125]_token.voc.smi │ │ ├── Chembl_test.smi.[MMPA_DY][237]_TSDY.csv │ │ ├── Chembl_test.smi.[MMPA_DY][237]_TSID.csv │ │ ├── Chembl_test.smi.[MMPA_DY][237]_skt.csv │ │ ├── Chembl_test.smi.[MMPA_DY][237]_token.voc.smi │ │ ├── Chembl_test.smi.[Scaffold][103]_TSSA.csv │ │ ├── Chembl_test.smi.[Scaffold][103]_skt.csv │ │ ├── Chembl_test.smi.[Scaffold][103]_token.voc.smi │ │ ├── Chembl_test.smi.[Scaffold_DY][148]_TSDY.csv │ │ ├── Chembl_test.smi.[Scaffold_DY][148]_TSID.csv │ │ ├── Chembl_test.smi.[Scaffold_DY][148]_skt.csv │ │ ├── Chembl_test.smi.[Scaffold_DY][148]_token.voc.smi │ │ ├── Chembl_test.smi.[Vanilla][94]_TSV.csv │ │ ├── Chembl_test.smi.[Vanilla][94]_skt.csv │ │ └── Chembl_test.smi.[Vanilla][94]_token.voc.smi ├── Example │ └── mol.smi ├── JNK3 │ ├── active.smi │ └── inactive.smi ├── QM9 │ └── qm9.smi └── Zinc │ └── all.txt.bfs[64].smi ├── media ├── 09b674d2cd4e79f7a818db1f3f6e7e01.png ├── 34a8f8377f10d43ce70e15df2e45709b.png ├── 3c54a14c1273d3296bf11da642f7ae2e.png ├── 4c758fe51556c2f01fcb983f57e999ec.png ├── 58da2e28790384b86b220be7950459ba.png ├── b9268f3bef0ce676d9463687a4b50738.png ├── e6755060fc12f7f37cd8753d3f527c4e.png └── e67eb934f05d2a0099641a463d1fa039.png └── t-SMILES ├── DataSet ├── Graph │ ├── CNJMolAssembler - Copy.py │ ├── CNJMolAssembler.py │ ├── CNJMolUtil.py │ ├── CNJTMol.py │ ├── CNXBinaryTree.py │ └── __pycache__ │ │ └── CNJMolAssembler.cpython-37.pyc ├── JTNN │ ├── ChemUtils.py │ └── MolTree.py ├── STDTokens.py ├── Tokenlizer.py └── Utils.py ├── MolUtils └── RDKUtils │ ├── Frag │ ├── RDKFragBrics.py │ ├── RDKFragBricsDummy.py │ ├── RDKFragMMPA.py │ ├── RDKFragRBrics.py │ ├── RDKFragScaffold.py │ └── RDKFragUtil.py │ ├── RDKAssembling.py │ ├── RDKEdit.py │ ├── RDKEnumerator.py │ ├── Scaffold │ └── RDKScaffold.py │ └── Utils.py ├── Tools ├── GraphTools.py ├── MathUtils.py └── StringUtils.py ├── test.ipynb └── test.py /LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/juanniwu/t-SMILES/HEAD/LICENSE.txt 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