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The Top 23 Python Chemoinformatics Open Source Projects

Open source projects categorized as Python Chemoinformatics
Categories > Chemoinformatics
Grakel ⭐ 540
A scikit-learn compatible library for graph kernels
dependent packages 1total releases 5most recent commit 6 months agopypi grakel-dev} Downloads
Chembl_webresource_client ⭐ 303
Official Python client for accessing ChEMBL API
total releases 1most recent commit a year ago
Deepecg ⭐ 187
ECG classification programs based on ML/DL methods
most recent commit a year ago
Py4chemoinformatics ⭐ 147
Python for chemoinformatics
most recent commit 3 years ago
Global Chem ⭐ 137
A Knowledge Graph of Common Chemical Names to their Molecular Definition
total releases 4most recent commit 5 months ago
Lstm_chem ⭐ 91
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
most recent commit 3 years ago
Pmapper ⭐ 85
3D pharmacophore signatures and fingerprints
dependent packages 3total releases 12most recent commit 5 months agopypi pmapper} Downloads
Dockstream ⭐ 76
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
most recent commit a year ago
Deepmol ⭐ 74
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
most recent commit 3 months ago
Xyz2graph ⭐ 58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
most recent commit 10 months ago
Py4chemoinformatics ⭐ 53
Python for chemoinformatics
most recent commit 3 years ago
Cgrtools ⭐ 49
CGRs, molecules and reactions manipulation
dependent packages 3total releases 48most recent commit 3 years agopypi CGRtools} Downloads
Psikit ⭐ 37
psi4+RDKit
total releases 6most recent commit 3 years ago
Chembience ⭐ 33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
most recent commit 2 years ago
Metgem ⭐ 26
Calculation and visualization of molecular networks based on t-SNE algorithm
most recent commit 4 months ago
Linchemin ⭐ 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.
most recent commit 6 months ago
Pharmd ⭐ 25
MD pharmacophores and virtual screening
total releases 2most recent commit 4 months ago
Paccmann_datasets ⭐ 24
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
total releases 4most recent commit 5 months ago
Pidginv2 ⭐ 18
PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
most recent commit 5 years ago
Smi2sdf3d ⭐ 15
3D diverse conformers generation using rdkit
most recent commit 2 years ago
Pidginv3 ⭐ 15
Protein target prediction using random forests and reliability-density neighbourhood analysis
most recent commit 4 years ago
Organic Chemistry Reaction Prediction Using Nmt ⭐ 13
organic chemistry reaction prediction using NMT with Attention
most recent commit 5 years ago
2021 Icyp Mfe ⭐ 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"
most recent commit 10 months ago
The 3 Most Depended On Python Chemoinformatics Open Source Projects
Cgrtools ⭐ 49
CGRs, molecules and reactions manipulation
dependent packages 3total releases 48latest release February 04, 2022most recent commit 3 years agopypi CGRtools} Downloads
Pmapper ⭐ 85
3D pharmacophore signatures and fingerprints
dependent packages 3total releases 12latest release November 13, 2023most recent commit 5 months agopypi pmapper} Downloads
Grakel ⭐ 540
A scikit-learn compatible library for graph kernels
dependent packages 1total releases 5latest release September 09, 2019most recent commit 6 months agopypi grakel-dev} Downloads
The 9 Latest Releases In Python Chemoinformatics Open Source Projects
Pmapper ⭐ 85
3D pharmacophore signatures and fingerprints
dependent packages 3total releases 12latest release November 13, 2023most recent commit 5 months agopypi pmapper} Downloads
Global Chem ⭐ 137
A Knowledge Graph of Common Chemical Names to their Molecular Definition
total releases 4latest release September 21, 2022most recent commit 5 months ago
Chembl_webresource_client ⭐ 303
Official Python client for accessing ChEMBL API
total releases 1latest release May 28, 2022most recent commit a year ago
Pykrev ⭐ 5
FT-MS data analysis with Python
total releases 14latest release February 04, 2022most recent commit a year ago
Cgrtools ⭐ 49
CGRs, molecules and reactions manipulation
dependent packages 3total releases 48latest release February 04, 2022most recent commit 3 years agopypi CGRtools} Downloads
Psikit ⭐ 37
psi4+RDKit
total releases 6latest release November 07, 2020most recent commit 3 years ago
Pharmd ⭐ 25
MD pharmacophores and virtual screening
total releases 2latest release December 16, 2019most recent commit 4 months ago
Grakel ⭐ 540
A scikit-learn compatible library for graph kernels
dependent packages 1total releases 5latest release September 09, 2019most recent commit 6 months agopypi grakel-dev} Downloads
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