forlilab / Meeko

Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
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update function to write PDB from chorizo, and fix a bug that ignored input H positions #154

Closed diogomart closed 1 month ago

diogomart commented 1 month ago

Minor changes with regards to LinkedRDKitChorizo.to_pdb(), just keeping up to date with all the recent refactoring.

H position on link atoms, which are atoms that have bonds to adjacent residues, were being replaced by RDKit calculated positions. This is now fixed.

diogomart commented 1 month ago

Thanks :)