Fixing ligand bond orders

uibcdf / OpenPharmacophore

An open library to work with pharmacophores.

https://www.uibcdf.org/OpenPharmacophore

MIT License

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Fixing ligand bond orders #72

Closed Daniel-Ibarrola closed 1 year ago

Daniel-Ibarrola commented 1 year ago

Description

Updated fix_ligand function in PLComplex so it removes hydrogens from the template molecule. This makes possible to fix ligands that couldn't be fixed previously.

Status

[ ] Ready to go