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Search results for python chemoinformatics
chemoinformatics
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python
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28 search results found
Grakel
⭐
540
A scikit-learn compatible library for graph kernels
Chembl_webresource_client
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303
Official Python client for accessing ChEMBL API
Deepecg
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187
ECG classification programs based on ML/DL methods
Py4chemoinformatics
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147
Python for chemoinformatics
Global Chem
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137
A Knowledge Graph of Common Chemical Names to their Molecular Definition
Lstm_chem
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91
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Pmapper
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85
3D pharmacophore signatures and fingerprints
Dockstream
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76
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
Deepmol
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74
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
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
Cgrtools
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49
CGRs, molecules and reactions manipulation
Psikit
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37
psi4+RDKit
Chembience
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33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Metgem
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26
Calculation and visualization of molecular networks based on t-SNE algorithm
Linchemin
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25
Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interface to several Computer-Aided Synthesis Prediction tools, allowing users to devise and calculate metrics on predicted Chemical Synthetic Routes.
Pharmd
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25
MD pharmacophores and virtual screening
Paccmann_datasets
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24
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
Pidginv2
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18
PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
Smi2sdf3d
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15
3D diverse conformers generation using rdkit
Pidginv3
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15
Protein target prediction using random forests and reliability-density neighbourhood analysis
Organic Chemistry Reaction Prediction Using Nmt
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13
organic chemistry reaction prediction using NMT with Attention
2021 Icyp Mfe
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10
Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecular Fingerprint-embedded Encoding"
Refdnn
⭐
7
RefDNN: a reference drug based neural network for more accurate prediction of anticancer drug resistance (Scientific Reports)
Paccmann_gp
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7
PyTorch/skopt based implementation of Bayesian optimization with Gaussian processes - build to optimize latent spaces of VAEs to generate molecules with desired properties
Scipion Chem
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6
Base Scipion plugin defining objects and protocols for CHEMoinformatics
Pychemlp
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6
Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties
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
2020 Dili Cnn Mfe
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5
Source code and data of the paper entitled "Predicting Drug-Induced Liver Injury Using Convolutional Neural Network and Molecular Fingerprint-Embedded Features"
Pykrev
⭐
5
FT-MS data analysis with Python
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