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Total charge wrong in input file when seed atoms have charges in PDB

Status: Open.

#57 In natedey/RINRUS;

· dwappett opened on Dec 19, 2024

Trimming procedure needs to recognise/appropriately deal with terminal residues

Status: Open.

#56 In natedey/RINRUS;

· dwappett opened on Nov 20, 2024

Code needs to be added for driver "histidine" flag

Status: Open.

#54 In natedey/RINRUS;

· dwappett opened on Nov 15, 2024

how do we safely convert "ligand" in probe/arpeggio output to "seed"?

Status: Open.

#52 In natedey/RINRUS;

· natedey opened on Aug 5, 2024

Have RINRUS throw a warning if canonical amino acids have an atom type not shown in res_atoms.py

Status: Open.

#42 In natedey/RINRUS;

· natedey opened on Mar 15, 2024

adding documentation that let the user know what indexes each component of the PDB files need to be.

enhancementNew feature or requestNew feature or request

Status: Open.

#36 In natedey/RINRUS;

· tsantaloci opened on Oct 11, 2023

installation instructions need to be improved to eliminate path or pythonpath dependencies

Status: Open.

#28 In natedey/RINRUS;

· natedey opened on Jan 20, 2023

how to get probe/RINRUS to consider canonical amino acid as SIF "ligand" type

Status: Open.

#24 In natedey/RINRUS;

· natedey opened on Sep 28, 2022

how to resolve ties from arpeggio (or probe)?

Status: Open.

#17 In natedey/RINRUS;

· Jmller56 opened on Jun 15, 2022