25 results found Sort:

121
718
bsd-3-clause
17
Working with molecular structures in pandas DataFrames
Created 2015-11-21
360 commits to main branch, last one 4 months ago
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
Created 2021-10-26
36 commits to main branch, last one 2 years ago
51
476
apache-2.0
16
Molecular Processing Made Easy.
Created 2021-02-23
1,462 commits to main branch, last one 6 months ago
12
369
bsd-2-clause
4
Curses based ASCII molecule viewer for terminals.
Created 2020-09-03
79 commits to master branch, last one about a year ago
75
272
gpl-3.0
45
Tensorflow + Molecules = TensorMol
Created 2016-10-28
1,724 commits to master branch, last one 6 years ago
overview of datasets for ML in chemistry
Created 2023-02-10
81 commits to main branch, last one about a year ago
11
270
bsd-2-clause
3
Radient turns many data types (not just text) into vectors for similarity search, RAG, regression analysis, and more.
Created 2024-02-16
38 commits to main branch, last one 25 days ago
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
Created 2022-06-01
4 commits to master branch, last one about a year ago
Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding
Created 2022-10-29
172 commits to main branch, last one 7 days ago
Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022
Created 2021-09-13
6 commits to main branch, last one 2 years ago
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
Created 2019-05-29
78 commits to master branch, last one 3 years ago
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Created 2019-12-10
280 commits to main branch, last one 2 years ago
31
157
unknown
3
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
Created 2021-05-17
900 commits to master branch, last one 2 years ago
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
Created 2022-01-13
20 commits to main branch, last one 2 years ago
13
116
mit
2
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
Created 2023-06-07
9 commits to main branch, last one about a year ago
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
Created 2020-07-17
3,099 commits to master branch, last one 7 months ago
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
Created 2022-06-24
132 commits to main branch, last one a day ago
Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
Created 2016-05-04
1,301 commits to master branch, last one 2 years ago
The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
Created 2021-02-05
77 commits to main branch, last one about a year ago
2
53
apache-2.0
0
Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
Created 2024-03-24
178 commits to main branch, last one 4 hours ago
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
Created 2021-12-11
15 commits to main branch, last one about a year ago
An enterprise react-native template application showcasing - Testing strategy, Global state management, middleware support, a network layer, component library integration, localization, navigation co...
Created 2019-10-03
206 commits to master branch, last one 3 months ago
Streamlit Component for creating Speck molecular structures within Streamlit Web app.
Created 2022-05-19
103 commits to main branch, last one 7 months ago
A fragment-based molecular assembly toolkit
Created 2023-06-12
744 commits to main branch, last one about a month ago