Implementation of Ligand I/O via .mol2 file

ChemBioHTP / EnzyHTP

EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling

https://enzyhtp-doc.readthedocs.io

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Implementation of Ligand I/O via .mol2 file #133

Closed chrisjurich closed 11 months ago

chrisjurich commented 1 year ago

Quick and efficient implementation of ligand I/O via .mol2 file format. All functionality is available in Mol2Parser() in enzy_htp/structure/ligand_io Also added PDBParser.save_structure()

chrisjurich commented 11 months ago

Addressed many of the suggested changes; now the Mol2Parser() is in enzy_htp/structure/structure_io instead of enzy_htp/structure/ligand_io