SMILES as REMARK in PDBQT to export RDKit mol

forlilab / Meeko

Interfacing RDKit and AutoDock

GNU Lesser General Public License v2.1

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Closed diogomart closed 2 years ago

diogomart commented 2 years ago

PDBQTMolecule.export_rdkit_mol() exports an RDKit molecule without needing to use an SDF/MOL2 file as template, by using a SMILES string that is included as a REMARK in the PDBQT
now depend on RDKit
PDBQTMolecule init is from string, not PDBQT filename
PDBQTMolecule.from_file() to init from filename

diogomart commented 2 years ago

Thank you @althea-hansel