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rxn4chemistry
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rxn-chemutils
Chemistry-related Python utilities used in the RXN universe
https://rxn4chemistry.github.io/rxn-chemutils/
MIT License
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Fix mypy errors
#31
avaucher
closed
3 months ago
0
Avoid splitting reaction SMILES at dative bonds
#30
avaucher
closed
3 months ago
3
feat: adding SMILES standardization utilities. [bump minor]
#29
drugilsberg
closed
9 months ago
2
Add documentation and examples to the README
#28
avaucher
closed
1 year ago
0
Initial implementation of an RDF file parser
#27
avaucher
closed
1 year ago
0
Improve reaction combiner
#26
avaucher
closed
1 year ago
0
Add function to check whether a compound SMILES has atom-mapping info
#25
avaucher
closed
1 year ago
0
Repo and package improvements
#24
avaucher
closed
1 year ago
0
Fixes after new versions of dependencies
#23
avaucher
closed
1 year ago
0
Possibility to sort the compounds in the canonicalization script
#22
avaucher
closed
1 year ago
0
Make canonicalize_any more flexible
#21
avaucher
closed
1 year ago
0
New class ReactionCombiner to merge reaction parts
#20
avaucher
closed
1 year ago
0
Add more tokenization-related functions
#19
avaucher
closed
1 year ago
0
Function to merge ReactionEquation instances
#18
avaucher
closed
1 year ago
0
more flexibility when the SMILES augmentation fails
#17
avaucher
closed
1 year ago
0
Add function to get list of individual compounds from any SMILES string
#16
avaucher
closed
1 year ago
0
Add SmilesAugmenter class
#15
avaucher
closed
1 year ago
0
correct doc string
#14
A-Thakkar
closed
2 years ago
0
add isomericSmiles arg for mol_to_smiles, and conversions to and from inchi
#13
A-Thakkar
closed
2 years ago
3
Different rdkit extras dependencies depending on the Python version
#12
avaucher
closed
2 years ago
0
Use strict mypy checks
#11
avaucher
closed
2 years ago
0
Canonicalisation of Reactions from ReactionEquation
#10
A-Thakkar
opened
2 years ago
1
Provide a function to augment a reaction specifying the different augmentation kind
#9
Aless-T
opened
2 years ago
0
Canonicalization of reactions and multi-SMILES: component-wise, or global?
#8
avaucher
opened
2 years ago
2
Functions to operate on any SMILES
#7
avaucher
closed
2 years ago
0
Fix unrestricted randomization for SMILES with multiple fragments
#6
avaucher
closed
2 years ago
0
Add sphinx documentation
#5
avaucher
closed
2 years ago
0
docs: fix typo and rdkit install
#4
drugilsberg
closed
2 years ago
1
Extended smiles condition
#3
A-Thakkar
closed
2 years ago
1
Update version of two dependencies
#2
avaucher
closed
2 years ago
0
Update on packaging (setuptools version)
#1
avaucher
closed
2 years ago
0