├── .gitignore ├── LICENSE ├── README.md ├── assets └── cremp.png ├── cremp ├── __init__.py ├── crest.py ├── rdconf.py ├── run_crest.py ├── utils │ ├── __init__.py │ ├── chem_utils.py │ ├── decorator.py │ └── postprocess.py └── xtb.py ├── env.yml ├── scripts └── postprocess.py └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/README.md -------------------------------------------------------------------------------- /assets/cremp.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/assets/cremp.png -------------------------------------------------------------------------------- /cremp/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /cremp/crest.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/cremp/crest.py -------------------------------------------------------------------------------- /cremp/rdconf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/cremp/rdconf.py -------------------------------------------------------------------------------- /cremp/run_crest.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/cremp/run_crest.py -------------------------------------------------------------------------------- /cremp/utils/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /cremp/utils/chem_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/cremp/utils/chem_utils.py -------------------------------------------------------------------------------- /cremp/utils/decorator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/cremp/utils/decorator.py -------------------------------------------------------------------------------- /cremp/utils/postprocess.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/cremp/utils/postprocess.py -------------------------------------------------------------------------------- /cremp/xtb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/cremp/xtb.py -------------------------------------------------------------------------------- /env.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/env.yml -------------------------------------------------------------------------------- /scripts/postprocess.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/scripts/postprocess.py -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Genentech/cremp/HEAD/setup.py --------------------------------------------------------------------------------