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Search results for molecule drug discovery
drug-discovery
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molecule
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21 search results found
Chemprop
⭐
1,405
Message Passing Neural Networks for Molecule Property Prediction
Tdc
⭐
889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Moses
⭐
730
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Biopandas
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673
Working with molecular structures in pandas DataFrames
Dgl Lifesci
⭐
558
Python package for graph neural networks in chemistry and biology
Awesome Pretrain On Molecules
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440
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
Datamol
⭐
437
Molecular Processing Made Easy.
Equibind
⭐
321
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
Moleculekit
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183
MoleculeKit: Your favorite molecule manipulation kit
Fragmenstein
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139
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
Rdkit Js
⭐
103
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Chatdrug
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96
LLM for Drug Editing, ICLR 2024
Deep Drug Coder
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75
A tensorflow.keras generative neural network for de novo drug design, published in Nature Machine Intelligence while working at AstraZeneca.
Awesome Deep Learning 4 Life Sciences
⭐
65
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
Rxdock
⭐
43
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
Moldqn Pytorch
⭐
40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Geoldm
⭐
38
Geometric Latent Diffusion Models for 3D Molecule Generation
Ligdream
⭐
34
Novel molecules from a reference shape!
Rcpi
⭐
28
Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.
Reinvent Randomized
⭐
20
Recurrent Neural Network using randomized SMILES strings to generate molecules
Molecular Vae
⭐
19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Chemprop
⭐
16
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Core
⭐
15
CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
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1-21 of 21 search results
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