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Not compatible with Python 3.12

Status: Open.

#49 In IAlibay/MDRestraintsGenerator;

· Nithishwer opened on Feb 25, 2025

Installing MDRestraints generator

Status: Open.

#47 In IAlibay/MDRestraintsGenerator;

· jjmallen opened on Oct 21, 2024

Error while running the BoreschRestraintGMX.py script

Status: Open.

#46 In IAlibay/MDRestraintsGenerator;

· Shubhangi1397 opened on Jul 24, 2024

Switch from using default bond/angle/dihedral values to using lib.distance calls.

Status: Open.

#44 In IAlibay/MDRestraintsGenerator;

· IAlibay opened on Aug 8, 2022

Don't use selection strings for finding bonded atoms

Status: Open.

#43 In IAlibay/MDRestraintsGenerator;

· IAlibay opened on Aug 8, 2022

pass start/stop/step to find_ligand_atoms + don't always transfer to memory

Status: Open.

#40 In IAlibay/MDRestraintsGenerator;

· IAlibay opened on Jan 24, 2022

gromacs: avoid dihedrals close to 180/-180 periodicity

Status: Open.

#39 In IAlibay/MDRestraintsGenerator;

· IAlibay opened on Nov 1, 2021

Add proper documentation

Status: Open.

#18 In IAlibay/MDRestraintsGenerator;

· IAlibay opened on Jun 30, 2020

Add options for AMBER TI restraints

Status: Open.

#8 In IAlibay/MDRestraintsGenerator;

· IAlibay opened on Jun 3, 2019

Implement interactive restraint picking

Status: Open.

#5 In IAlibay/MDRestraintsGenerator;

· IAlibay opened on May 23, 2019

Add the ability to generate BoreschRestraints via the pull code

enhancementNew feature or requestNew feature or request

Status: Open.

#4 In IAlibay/MDRestraintsGenerator;

· IAlibay opened on May 20, 2019

QQ plot will fail if distribution goes over the periodicity range

Status: Open.

#2 In IAlibay/MDRestraintsGenerator;

· IAlibay opened on May 7, 2019