check molecule consists of a single fragment and has no queries

forlilab / Meeko

Interfacing RDKit and AutoDock

GNU Lesser General Public License v2.1

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check molecule consists of a single fragment and has no queries #120

Open diogomart opened 1 month ago

diogomart commented 1 month ago

Fixes https://github.com/forlilab/Meeko/issues/118

diogomart commented 1 month ago

Added commit to raise error for rdkit mols with queries. Earlier, a fix for a specific type of query reported in #62 was implemented in 309183914225f501a06ae354fe153ae806839f23 Other types of queries have been observed in SD files (aka SDF) from PDBBind. This added commit (309183914225f501a06ae354fe153ae806839f23) is a general "solution".