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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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Disulfide bonds are not correctly annotated in Amber #114

Closed shaoqx closed 1 year ago

shaoqx commented 1 year ago

PDB2PQR can identify the disulfide bonds and change the residue name to CYX but I need to find in their API how to obtain the information of the residue idx of those residues.

shaoqx commented 1 year ago

bond xxx xxx is needed in tleap.in

shaoqx commented 1 year ago

Problem fixed by commit 342f28dacb94eb5d3f2cbea07c4ee3b12137b3d4.