ChemBioHTP EnzyHTP issues

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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issues

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Reactive docking, Ligand seeding, and RosettaScripts Overhaul

#184 chrisjurich opened 3 weeks ago
0
Better infrastructure for updating `Structure()` objects

#183 chrisjurich opened 4 weeks ago
1
Bugfix: fix 2 bugs about solvent and cache

#182 shaoqx closed 4 weeks ago
1
Adding loop remodelling to enzy_htp

#181 chrisjurich closed 3 weeks ago
2
`StructureTranslator` PR

#180 chrisjurich closed 1 month ago
0
The PR for adding the template for the tutorial and bug fixes

#179 shaoqx closed 2 months ago
2
SPI calculations

#178 chrisjurich closed 2 months ago
0
enzy_htp.preparation.validity.is_structure_valid is unable to split out non-PDB files.

#177 SwordJack opened 2 months ago
0
PDBParser is unable to parse the pdb file from CASP competition

#176 Xinchunran opened 2 months ago
1
Need to seperate charge and connectivity to another module

#175 shaoqx opened 3 months ago
0
Yinjie/Feature: Workflow interpreting and composing

#174 SwordJack closed 4 weeks ago
1
Lone pair electronic structure dipole calculation

#173 Xinchunran opened 3 months ago
0
Update license.md

#172 shaoqx closed 3 months ago
0
Shaoqz/feature multimutdes 3

#171 shaoqx closed 2 months ago
2
AA residue protonation issue causing MD to halt

#170 KleinesMesser opened 4 months ago
0
2nd PR for MultiMutDes-EF

#169 shaoqx closed 4 months ago
1
Bugfix: fixed the inconsistency of using the parser

#168 shaoqx closed 4 months ago
0
Bugfix: fix a problem caused by having too many

#167 shaoqx closed 4 months ago
0
Shaoqz/feature multefdes

#166 shaoqx closed 4 months ago
0
Shaoqz/test integration

#165 shaoqx closed 5 months ago
1
Resolve discussion in PR #162

#164 chrisjurich opened 5 months ago
0
Chrisjurich/reduce pymol file io

#163 chrisjurich closed 5 months ago
0
Chrisjurich/structure region fix

#162 chrisjurich closed 5 months ago
3
Fix issue #156: A bug in the preparation.protonate._fix_pybel_output and its potential cause

#161 SwordJack closed 5 months ago
0
Final PR of refactoring!

#160 shaoqx closed 5 months ago
0
Add 2 new tests to test/preparation/test_protonate.py

#159 SwordJack closed 5 months ago
1
An inappropriate hard-coded string in the enzy_htp/chemical/enzyme_commission.py.

#158 SwordJack opened 5 months ago
0
Chrisjurich/fix eletronic spelling

#157 chrisjurich closed 5 months ago
0
A bug in the preparation.protonate._fix_pybel_output and its potential cause

#156 SwordJack opened 5 months ago
1
Fixing a number of deletion issues and name chainges in various `__init__.py` files

#155 chrisjurich closed 5 months ago
0
Have cluster plugins placed else where

#154 shaoqx opened 5 months ago
1
These new classes generally need better docstrings! It is really unclear what each one is actually doing. Add a little bit of detail about what each function/method is doing under the hood.

#153 shaoqx opened 5 months ago
0
QM module refactoring

#152 shaoqx closed 5 months ago
1
Fixing `setup.py` to get installs to work

#151 chrisjurich closed 6 months ago
0
New Shrapnel design

#150 shaoqx opened 6 months ago
3
Shaoqz/refactor cons md and hot fix

#149 shaoqx closed 6 months ago
0
Resolve discussion in PR #147

#148 shaoqx opened 6 months ago
2
Chrisjurich/reactive docking pr2

#147 chrisjurich closed 6 months ago
2
Add support for DNA/RNA

#146 shaoqx opened 6 months ago
1
4th PR of geometry.sampling refactoring: AmberMDStep

#145 shaoqx closed 6 months ago
0
A potential bug in run_tleap()

#144 shaoqx opened 6 months ago
0
How should Env manager respond to optional exec

#143 shaoqx opened 6 months ago
1
Could structure_io just be above _interface?

#142 shaoqx opened 6 months ago
1
Issue about the signal of deletion/insertion in mutation flag

#141 Xinchunran opened 6 months ago
0
Out-of-the-box installation with Conda and Python 3.9.

#140 SwordJack closed 7 months ago
1
Issue related to plum-dispatch version

#139 shaoqx opened 7 months ago
1
The issue of metal contained in the single-point QM cluster calculation

#138 SangXH opened 7 months ago
0
Shaoqz/refactor geometry 3 amber interface

#137 shaoqx closed 8 months ago
0
Geometry Refactor PR 2

#136 shaoqx closed 8 months ago
0
Address the remaining design thoughts in Mol2Parser PR #133

#135 shaoqx opened 8 months ago
0