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Top 11 Python cheminformatic Projects
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deep_gcns_torch
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
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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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thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
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ScaffoldGraph
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
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clamp
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language (by ml-jku)
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PDN
The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
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Python cheminformatics discussion
Python cheminformatics related posts
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Inorganic Synthesis Of Meso-Tetraphenylporphin
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AbaCalc - Calculator for engineers, students & technicians
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possible AI retrosynthesis analysis
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Unit Tests - what’s the point?
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Sunday Daily Thread: What's everyone working on this week?
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GitHub - Goldziher/pydantic-factories: Pydantic based mock data generation
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logp prediction of a natural product
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Index
What are some of the best open-source cheminformatic projects in Python? This list will help you:
# | Project | Stars |
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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 |