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smizip Public
An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings
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partialsmiles Public
A validating SMILES parser, with support for incomplete SMILES
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mmpdb Public
Forked from rdkit/mmpdbA package to identify matched molecular pairs and use them to predict property changes.
Python Other UpdatedSep 9, 2024 -
dc-smiles Public
Forked from i-tub/dc-smilesParse SMILES using dc
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Mastodon-Cheminformaticians Public
Forked from daenuprobst/Mastodon-CheminformaticiansMost simple DIY webapp to bulk follow cheminformatics accounts on Mastodon. By Daniel Probst forked from David Adler, Thomas Haase & Hendrik Erz.
HTML GNU General Public License v3.0 UpdatedDec 13, 2022 -
openbabel Public
Forked from openbabel/openbabelOpen Babel is a chemical toolbox designed to speak the many languages of chemical data.
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deepsmiles Public
DeepSMILES - A variant of SMILES for use in machine-learning
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UGM_2020 Public
Forked from rdkit/UGM_2020Materials from the (virtual) 2020 RDKit UGM
UpdatedOct 5, 2020 -
QM-Tutorial Public
A tutorial on Quantum Mechanics, using GAMESS, MacMolPlt and Avogadro.
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documentation Public
Forked from openbabel/documentationSphinx-based documentation for the Open Babel project
Python UpdatedMay 3, 2020 -
bsort Public
Forked from pelotoncycle/bsortExtremely fast inplace radix sort
C Other UpdatedJan 31, 2020 -
dstools Public
Forked from mateuszrezler/dstoolsTools for improving data science pipeline
Python GNU General Public License v3.0 UpdatedJan 19, 2020 -
nocharge Public
Attempt to neutralize all atoms with +1 or -1 charge in a molecule
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IUPAC_SMILES_plus Public
Forked from IUPAC/IUPAC_SMILES_plusIUPAC SMILES+ Specification
Other UpdatedAug 2, 2019 -
molhash Public
Forked from nextmovesoftware/molhashCreate molecular hashes
C++ Other UpdatedJul 18, 2019 -
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enhancement-proposals Public
Forked from openbabel/enhancement-proposalsEnhancement proposals for Open Babel and API
UpdatedApr 20, 2019 -
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smilesreading Public
Forked from nextmovesoftware/smilesreadingSMILES reading benchmark
Python BSD 2-Clause "Simplified" License UpdatedAug 17, 2018
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