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Search results for cheminformatics
cheminformatics
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225 search results found
Rdkit
⭐
2,323
The official sources for the RDKit library
Scipipe
⭐
1,010
Robust, flexible and resource-efficient pipelines using Go and the commandline
Awesome Python Chemistry
⭐
971
A curated list of Python packages related to chemistry
Deep_gcns_torch
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940
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
Openbabel
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927
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Tdc
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889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Dgl Lifesci
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558
Python package for graph neural networks in chemistry and biology
Thermo
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517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Aizynthfinder
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504
A tool for retrosynthetic planning
Gnina
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495
A deep learning framework for molecular docking
Awesome Cheminformatics
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473
A curated list of Cheminformatics libraries and software.
Cdk
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453
The Chemistry Development Kit
Datamol
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437
Molecular Processing Made Easy.
Asciimol
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341
Curses based ASCII molecule viewer for terminals.
Pubchempy
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315
Python wrapper for the PubChem PUG REST API.
Reinvent
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310
Chembl_webresource_client
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303
Official Python client for accessing ChEMBL API
Prolif
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286
Interaction Fingerprints for protein-ligand complexes and more
Indigo
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263
Universal cheminformatics toolkit, utilities and database search tools
Avogadrio
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248
Worship your favorite molecule by setting it as your wallpaper.
Oddt
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241
Open Drug Discovery Toolkit
Kekule.js
⭐
240
A Javascript cheminformatics toolkit.
Release
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232
Deep Reinforcement Learning for de-novo Drug Design
Jupyter_dock
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215
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Stk
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214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Molplotly
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200
add-on to plotly which show molecule images on mouseover!
Mols2grid
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195
Interactive molecule viewer for 2D structures
Moleculargraph.jl
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177
Graph-based molecule modeling toolkit for cheminformatics
Atomsk
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165
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Smiles Transformer
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154
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Reinvent4
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150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Chemfiles
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150
Library for reading and writing chemistry files
Awesome Small Molecule Ml
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148
A curated list of resources for machine learning for small-molecule drug discovery
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.
Py4chemoinformatics
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147
Python for chemoinformatics
Drugex
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142
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
Fragmenstein
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139
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
Global Chem
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137
A Knowledge Graph of Common Chemical Names to their Molecular Definition
Ampl
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128
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
Ase_ani
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126
ANI-1 neural net potential with python interface (ASE)
Senpai
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124
Molecular dynamics simulation software
Pysmiles
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117
A lightweight python-only library for reading and writing SMILES strings
Cheminformatics
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114
Facilitates searching, screening, and organizing large chemical databases
Rdkit Pypi
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112
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
Galaxytools
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111
🔬📚 Galaxy Tool wrappers
Kgcn
⭐
105
A graph-based deep learning framework for life science
Rdkit Js
⭐
103
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Mol2vec
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103
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
Intro_pharma_ai
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101
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
E3fp
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98
3D molecular fingerprints
Lstm_chem
⭐
91
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Bofire
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91
Experimental design and (multi-objective) bayesian optimization.
Awesome_bigdata_ai_drugdiscovery
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89
A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks. It may be biased towards my lab interest.
Fpsim2
⭐
89
Simple package for fast molecular similarity searches
Gpusimilarity
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85
A Cuda/Thrust implementation of fingerprint similarity searching
Deepscreen
⭐
85
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
Chemspipy
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85
Python wrapper for the ChemSpider API
Awesome Chemical Engineering Education
⭐
84
A curated list of online chemical engineering education resources
Deepsmiles
⭐
81
DeepSMILES - A variant of SMILES for use in machine-learning
Reinventcommunity
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75
Drugex
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74
De Novo Drug Design with RNNs and Transformers
Aqme
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73
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
Opensourcemolecularmodeling.github.io
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72
Catalog of Open Source Molecular Modeling Projects
Clamp
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71
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Ani1_dataset
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71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Opencadd
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70
A Python library for structural cheminformatics
Chemplot
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70
A python package for chemical space visualization.
Auto Qchem
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69
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
Openchemlib
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66
Open source Java-based chemistry library
Sirius
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66
SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
Awesome Deep Learning 4 Life Sciences
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65
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
Molecules
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64
chemical graph theory library for JavaScript
Chemcoord
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58
A python module for manipulating cartesian and internal coordinates.
Selformer
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55
SELFormer: Molecular Representation Learning via SELFIES Language Models
Molvs
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55
Molecule Validation and Standardization
Chembl Downloader
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55
Write reproducible code for getting and processing ChEMBL
Cirpy
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54
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
Awesome Structural Bioinformatics
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54
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
Py4chemoinformatics
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53
Python for chemoinformatics
Awesome Denovo Papers
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53
Awesome De novo drugs design papers
Version3
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53
Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word
Pdn
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51
The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
Dbparser
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49
Source code for the R package, "dbparser" (i.e. DrugBank Parser)
Sirius Libs
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45
sirius-libs - Metabolomics mass spectrometry framework for molecular formula identification of small molecules written in Java
Obsidian Chem
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44
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
Chemkit
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44
A C++ library for molecular modelling, cheminformatics and molecular visualization.
Indigo
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42
Indigo: a cheminformatics toolkit. Bingo: RDBMS data cartridge for Oracle, MS SQL Server, and PostgreSQL
Smiles X
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38
Autonomous characterization of molecular compounds from small datasets without descriptors
Psikit
⭐
37
psi4+RDKit
Molml
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36
A library to interface molecules and machine learning.
Retrosynthesis_planner
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36
Retrosynthesis planner
Inchlib.js
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35
InCHlib (Interactive Cluster Heatmap library)
Workshop
⭐
35
Geo Gcn
⭐
35
The official implementation of the SGCN architecture.
Molgraph
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34
Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
Arpeggio
⭐
33
Calculation of interatomic interactions in molecular structures
Chembience
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33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Scikit Chem
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32
A high level cheminformatics package for the Scientific Python stack, built on RDKit.
Scopy
⭐
32
An integrated negative design python library for desirable HTS/VS database design
Protwis
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31
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
1-100 of 225 search results
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