Top 19 cheminformatic Open-Source Projects

• RDKit

  3 2,427 9.5 HTML

  The official sources for the RDKit library

  

• deep_gcns_torch

  1 1,118 0.0 Python

  Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org

• InfluxDB

  www.influxdata.com featured

  Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.

  

• scipipe

  1 1,053 3.0 Go

  Robust, flexible and resource-efficient pipelines using Go and the commandline

  

• openbabel

  3 998 6.3 C++

  Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

  

• awesome-cheminformatics

  2 641 1.3

  A curated list of Cheminformatics libraries and software.

• thermo

  2 590 9.2 Python

  Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

• aizynthfinder

  3 535 5.7 Python

  A tool for retrosynthetic planning

  

• SaaSHub

  www.saashub.com featured

  SaaSHub - Software Alternatives and Reviews. SaaSHub helps you find the best software and product alternatives

  

• datamol

  1 427 9.0 Python

  Molecular Processing Made Easy.

  

• PubChemPy

  1 359 0.0 Python

  Python wrapper for the PubChem PUG REST API.

• asciiMol

  5 350 2.8 Python

  Curses based ASCII molecule viewer for terminals.

Project mention: How would you work effectively with an extremely slow 56Kbps connection? | /r/linux | 2023-12-05

Eventually I'll explore also the Mosh shell to deal with connection instabilities, but so far a disconnect would not cause any data loss, I just have to reconnect and Tmux will resume everything. Heck, I've even gone as far as visualizing molecules in 3D with ASCII MOL (https://github.com/dewberryants/asciiMol).

• ScaffoldGraph

  1 158 2.7 Python

  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

  

• global-chem

  51 141 7.7 Jupyter Notebook

  A Knowledge Graph of Common Chemical Names to their Molecular Definition

  

• SENPAI

  5 125 5.0 C

  Molecular dynamics simulation software

  

• awesome-chemical-engineering-education

  1 100 4.5

  A curated list of online chemical engineering education resources

Project mention: Resources for ChE student | /r/ChemicalEngineering | 2023-08-03

• clamp

  1 79 7.0 Python

  Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language (by ml-jku)

  

• PDN

  1 57 0.0 Python

  The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)

• Scopy

  1 42 10.0 Python

  An integrated negative design python library for desirable HTS/VS database design

• semanticchemistry

  1 15 1.8 Java

  Chemical Information Ontology

  

• chromatographR

  1 12 8.8 R

  Toolset for the reproducible analysis of chromatography data in R (HPLC-DAD/UV, GC-FID).

• SaaSHub

  www.saashub.com featured

  SaaSHub - Software Alternatives and Reviews. SaaSHub helps you find the best software and product alternatives

  

cheminformatics related posts

• Schrödinger license anyone ?

  1 project | /r/bioinformatics | 26 Apr 2023

• Open Source Government for Transparent Chemical Data

  1 project | /r/CKsTechNews | 9 Apr 2023

• Open Source Government for Transparent Chemical Data

  1 project | news.ycombinator.com | 8 Apr 2023

• Inorganic Synthesis Of Meso-Tetraphenylporphin

  1 project | /r/OrganicChemistry | 3 Mar 2023

• Cheaper/free alternatives to ChemDraw?

  1 project | /r/OrganicChemistry | 18 Feb 2023

• Nicely typeset chemical SMILES

  1 project | /r/LaTeX | 18 Jan 2023

• Standardizing Mechanisms for Organic Chemistry Reactions

  1 project | /r/cheminformatics | 12 Jan 2023
• A note from our sponsor - InfluxDB
  www.influxdata.com | 6 May 2024

  Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality. Learn more →

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