Python cheminformatics

Open-source Python projects categorized as cheminformatics

Top 11 Python cheminformatic Projects

cheminformatics
  1. deep_gcns_torch

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

  2. Nutrient

    Nutrient – The #1 PDF SDK Library, trusted by 10K+ developers. Other PDF SDKs promise a lot - then break. Laggy scrolling, poor mobile UX, tons of bugs, and lack of support cost you endless frustrations. Nutrient’s SDK handles billion-page workloads - so you don’t have to debug PDFs. Used by ~1 billion end users in more than 150 different countries.

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  3. thermo

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

  4. aizynthfinder

    A tool for retrosynthetic planning

  5. datamol

    Molecular Processing Made Easy.

  6. PubChemPy

    Python wrapper for the PubChem PUG REST API.

  7. ProLIF

    Interaction Fingerprints for protein-ligand complexes and more

  8. asciiMol

    Curses based ASCII molecule viewer for terminals.

  9. CodeRabbit

    CodeRabbit: AI Code Reviews for Developers. Revolutionize your code reviews with AI. CodeRabbit offers PR summaries, code walkthroughs, 1-click suggestions, and AST-based analysis. Boost productivity and code quality across all major languages with each PR.

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  10. ScaffoldGraph

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

  11. clamp

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

  12. PDN

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

  13. Scopy

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

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).

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  • A note from our sponsor - CodeRabbit
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Index

What are some of the best open-source cheminformatic projects in Python? This list will help you:

# Project Stars
1 deep_gcns_torch 1,145
2 thermo 656
3 aizynthfinder 619
4 datamol 477
5 PubChemPy 414
6 ProLIF 383
7 asciiMol 365
8 ScaffoldGraph 174
9 clamp 95
10 PDN 58
11 Scopy 44

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Other PDF SDKs promise a lot - then break. Laggy scrolling, poor mobile UX, tons of bugs, and lack of support cost you endless frustrations. Nutrient’s SDK handles billion-page workloads - so you don’t have to debug PDFs. Used by ~1 billion end users in more than 150 different countries.
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