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Search results for computational chemistry rdkit
computational-chemistry
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rdkit
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3 search results found
Scaffoldgraph
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148
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Graphchem
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24
Graph-based machine learning for chemical property prediction
Pygromostools
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15
This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
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Python Computational Chemistry (150)
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