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Search results for chemistry cheminformatics
cheminformatics
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chemistry
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76 search results found
Awesome Python Chemistry
⭐
971
A curated list of Python packages related to chemistry
Openbabel
⭐
927
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Tdc
⭐
889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Thermo
⭐
517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
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
Asciimol
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341
Curses based ASCII molecule viewer for terminals.
Pubchempy
⭐
315
Python wrapper for the PubChem PUG REST API.
Chembl_webresource_client
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303
Official Python client for accessing ChEMBL API
Indigo
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263
Universal cheminformatics toolkit, utilities and database search tools
Kekule.js
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240
A Javascript cheminformatics toolkit.
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.
Moleculargraph.jl
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177
Graph-based molecule modeling toolkit for cheminformatics
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
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.
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
Fpsim2
⭐
89
Simple package for fast molecular similarity searches
Chemspipy
⭐
85
Python wrapper for the ChemSpider API
Gpusimilarity
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85
A Cuda/Thrust implementation of fingerprint similarity searching
Awesome Chemical Engineering Education
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84
A curated list of online chemical engineering education resources
Ani1_dataset
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71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Openchemlib
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66
Open source Java-based chemistry library
Molecules
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64
chemical graph theory library for JavaScript
Chemcoord
⭐
58
A python module for manipulating cartesian and internal coordinates.
Molvs
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55
Molecule Validation and Standardization
Cirpy
⭐
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.
Version3
⭐
53
Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word
Py4chemoinformatics
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53
Python for chemoinformatics
Obsidian Chem
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44
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
Psikit
⭐
37
psi4+RDKit
Molml
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36
A library to interface molecules and machine learning.
Chembience
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33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Chemalot
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31
chemalot: a command-line cheminformatics open-source package
Cdkbook
⭐
30
Groovy Cheminformatics with the Chemistry Development Kit
Ncdk
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28
The Chemistry Development Kit ported to .NET
Patentchem
⭐
27
Downloads USPTO patents and finds molecules related to keyword queries
Stk Vis
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23
A cross-platform application for visualization of molecular databases.
Lemon
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22
A framework for rapidly mining structural information from the Protein Data Bank
Version3 2
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20
Version 2022 (3.2) of Chem4Word - A Chemistry Add-In for Microsoft Word
Pyada
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20
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
Cheminformatics Microservice
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19
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Molecular Vae
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19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Glados
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18
New Web Interface for ChEMBL @ EMBL-EBI
Version3 1
⭐
17
Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word
Adme Pred Py
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16
Python implementation of common ADME properties.
Chemixnet
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16
Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations
Mongodb Chemistry
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16
Ideas for chemical similarity searches in MongoDB.
Dionysus
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15
For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/d
Aqml
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14
Amons-based quantum machine learning for quantum chemistry
Organic Chemistry Reaction Prediction Using Nmt
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13
organic chemistry reaction prediction using NMT with Attention
Vespucci
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12
A free (open source), cross-platform tool for spectroscopic data analysis and imaging
Molpher Lib
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12
C++/Python Library for Systematic Chemical Space Exploration
Moldoc
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11
Make better chemistry documentation.
Crystals
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11
Crystallographic files of common materials, elements, oxides, for visualization in Avogadro
Atomlite
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11
A SQLite chemical database.
Biodb
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11
An R package framework for accessing biological and chemical databases and developing or extending new connectors.
Chemsharp
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10
Library for processing of chemistry related files (aiming at spectroscopy and structural files)
Mongochem
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10
Qt MongoDB desktop cheminformatics application - this project is no longer active
Chembl_multitask_model
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10
Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS
Semanticchemistry
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10
Chemical Information Ontology
Cheminfo To Web
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9
An experimental project to recompile native chemoinformatics libs into JavaScript.
Himap
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9
High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)
Reac Space Exp
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7
A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.
Spectrafp
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7
A package to perform fingerprints from spectroscopy datas.
Molz
⭐
6
Statistical analysis tool to help identify molecular substructures that promote target properties.
Groovy.cdk
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6
Website with code examples from the "Groovy Cheminformatics with the Chemistry Development Kit" book.
Ambit Mirror
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6
GitHub read-only mirror of AMBIT
Chemical Libraries
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6
Common Chemical Libraries
Molecule Representation
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5
Interactif molecule represnetations as react components
Escalate_capture
⭐
5
Data capture and experimental interfacing software for chemistry (part 1 of 2)
Pysirc
⭐
5
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
1-76 of 76 search results
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