Ideas for chemical similarity searches in MongoDB.
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Updated
Feb 8, 2015 - Python
Ideas for chemical similarity searches in MongoDB.
Optical Chemical Structure Recognition Tool (based on OSRA)
Chemical reaction balancing web service
A framework for 3D molecular fields calculations
simpleXYZ -- a simple to use python library for reading and writing .xyz molecule files.
[Inactive] Moved to new repository Flashflood
A convenient wrapper around PubChem PUG REST API that allows to search for many compound properties available at PubChem with ease
hacked code to bicluster molecules using rdkit and scikitlearn
Character-level RNN for tagging chemical entities in unparsed text.
A Bio2BEL package for converting biochemical inhibition and binding information in ChEMBL to BEL
Python wrapper for the ChemSpider API
"Auto-sklearn for chemistry" - train and run machine-learned classifiers for molecular classification tasks.
organic chemistry reaction prediction using NMT with Attention
Small scripts to make the most of the ChEMBL API
A Bio2BEL package for converting the Comparative Toxicogenomics Database (CTD) to BEL
Python helpers for handling chemical formulas.
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