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xiaoruiDong
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RDMC
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
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Add protonation functions
#99
jonwzheng
opened
1 month ago
3
Add all notebooks to test
#98
shihchengli
opened
1 month ago
1
Resonance Structure Generation: different starting structures
#97
xiaoruiDong
opened
1 month ago
0
Update Notebooks Part 1
#96
xiaoruiDong
closed
3 months ago
0
Releasing v1.0
#95
xiaoruiDong
opened
3 months ago
1
Another Huge PR to refactor the conformer_generation module
#94
xiaoruiDong
closed
3 months ago
3
TS-EGNN doesn't work smoothly with PyG 2.5
#93
xiaoruiDong
opened
3 months ago
0
xtb-python is no longer actively developed
#92
xiaoruiDong
opened
3 months ago
0
XTB gaussian workaround doesn't work with some versions of XTB
#91
xiaoruiDong
opened
3 months ago
1
Update the GitHub Action workflow with pip -e install
#90
xiaoruiDong
closed
3 months ago
1
V1.0 Refactoring other core modules
#89
xiaoruiDong
closed
3 months ago
1
Python version supports
#88
xiaoruiDong
closed
3 months ago
2
cached_property was only introduced from python 3.8
#87
shihchengli
closed
3 months ago
1
Refactor RDMC core module
#86
xiaoruiDong
closed
3 months ago
1
A few updates and fixes
#85
xiaoruiDong
closed
3 months ago
1
Charge Imbalance for a case in Resonance Structure Generation
#84
xiaoruiDong
opened
4 months ago
1
Fix doc: fix reaction/rdkitmol usage on the index page
#83
xiaoruiDong
closed
5 months ago
1
Documentation Example Doesn't Work
#82
JacksonBurns
closed
4 months ago
1
Unable to run the colab cases
#81
wangdu817
closed
5 months ago
1
V0.5/fixparserbug
#80
xiaoruiDong
closed
6 months ago
1
Minor: fix gaussian scheme parser
#79
xiaoruiDong
closed
6 months ago
0
Rename rdkit.py in resonance to avoid confusing imports of rdkit
#78
xiaoruiDong
closed
7 months ago
1
Add a dedicated resonance module
#77
xiaoruiDong
closed
7 months ago
1
Increase the number of elements included in the van der Waal radii dictionary
#76
jonwzheng
closed
7 months ago
0
More molecule fixes and helper reactions for checking molecules / reactions
#75
xiaoruiDong
closed
8 months ago
1
Add method as input and pass method to run_xtb_calc
#74
hwpang
closed
3 months ago
2
bug fixes and mol_comparison
#73
xiaoruiDong
closed
8 months ago
1
Fix mol
#72
xiaoruiDong
closed
8 months ago
1
Add a new module to calculate fingerprints using RDKit
#71
xiaoruiDong
closed
9 months ago
0
Various fixes
#70
xiaoruiDong
closed
9 months ago
0
Witness atom iteration very slow with mol.GetAtoms
#69
xiaoruiDong
opened
9 months ago
0
Update testings
#68
xiaoruiDong
closed
9 months ago
1
Add RDMC logo to README and documentation
#67
xiaoruiDong
closed
9 months ago
0
PEP-8 Formatting
#66
xiaoruiDong
closed
9 months ago
0
Doc build troubleshooting 3
#65
xiaoruiDong
closed
9 months ago
0
Doc build troubleshooting 2
#64
xiaoruiDong
closed
9 months ago
0
Troubleshooting GitHub Action for building documentation
#63
xiaoruiDong
closed
9 months ago
0
Migrates documentation from ReadTheDocs to GitHub Pages
#62
xiaoruiDong
closed
9 months ago
0
Huge Improvement of Documentation
#61
xiaoruiDong
closed
9 months ago
0
Update readthedocs config to use mamba
#60
xiaoruiDong
closed
10 months ago
0
Minor updates
#59
xiaoruiDong
closed
10 months ago
0
Update Notebook for molecule / xyz conversion
#58
xiaoruiDong
closed
10 months ago
0
Improve Log Parsers
#57
xiaoruiDong
closed
10 months ago
0
Enable installation by conda
#56
xiaoruiDong
closed
10 months ago
0
Enable Creating Atommapped Reaction SMILES with RXNMapper
#55
xiaoruiDong
closed
10 months ago
0
Rename the package and update its requirement in the README file
#54
xiaoruiDong
closed
10 months ago
2
Incremental changes to RDMC as a prelude for the refactorizing some module.
#53
xiaoruiDong
closed
11 months ago
0
Fix StochasticConformerGenerator without optimizer specified
#52
shihchengli
closed
11 months ago
0
Support removing duplicate resonance structures
#51
xiaoruiDong
closed
1 year ago
2
Add supports for InChI conversion using RDKit as backend
#50
xiaoruiDong
closed
1 year ago
0
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