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Search results for jupyter notebook chemoinformatics
chemoinformatics
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jupyter-notebook
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14 search results found
Crem
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152
CReM: chemically reasonable mutations framework
Py4chemoinformatics
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147
Python for chemoinformatics
Graphkit Learn
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107
A python package for graph kernels, graph edit distances, and graph pre-image problem.
Lstm_chem
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91
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Dockstream
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76
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
Xyz2graph
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58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Py4chemoinformatics
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53
Python for chemoinformatics
Chemical_representation_learning_for_toxicity_prediction
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38
Chemical representation learning paper in Digital Discovery
Chembience
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33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Dockstreamcommunity
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21
Xaibench_tf
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12
Supporting models and data to doi 10.1021/acs.jcim.1c01163
Molgrad
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11
Supporting code for doi 10.1021/acs.jcim.0c01344
Edgeshaper
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11
EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks
Tutorial 6th
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6
第6回ケモインフォマティクス入門講座配布資料
Isomers_generator
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5
Python code for generate all the possible molecules starting from a chemical formula
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1-14 of 14 search results
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