Scipts required to run esp-shape screening
Requires a conda env with:
- espsim (https://github.com/hesther/espsim)
- openbabel
Copy the files in this repo and run
bash main_run.sh target.sdf database.sdf flexible/rigid/rdkit metric(tanimoto/carbo) chargemethod(gasteiger/mmff/espaloma) sortmethod(ESP*Shape/ESP/Shape) extract(yes/no) numbertoextract
Mol2 files can also be used as inputs for target.sdf and database.sdf Flexible option performs flexible alignemnt with LSalign, rigid performs rigid alignment with LSalign and rdkit performs rigid alignment using crippen alignemnt in rdkit Currently only gasteiger charges are supported Extarction options take the top number of molecules based on the sortmethod selected