16 results found Sort:

BioPandas
biopandas BioPandas
120
726
bsd-3-clause
15
Working with molecular structures in pandas DataFrames
pdb mol2 molecule molecules pdb-files bioinformatics drug-discovery pandas-dataframe protein-structure molecular-structures computational-biology
Created 2015-11-21
360 commits to main branch, last one 8 months ago
nglviewer
ngl nglviewer
172
684
mit
29
WebGL protein viewer
webgl javascript web-application molecular-graphics molecular-structures scientific-visualization
Created 2014-09-01
4,812 commits to master branch, last one a day ago
3dem
relion 3dem
207
469
gpl-2.0
49
Image-processing software for cryo-electron microscopy
ctf gui hpc cuda nvidia relion cryo-em likelihood microscope microscopy regularization atomistic-models image-processing molecular-biology maximum-likelihood graphics-programming molecular-structures biomolecular-dynamics optimization-algorithms high-performance-computing
Created 2017-01-26
7,156 commits to master branch, last one 24 days ago
lightdock
lightdock lightdock
46
328
gpl-3.0
12
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
dna docking protein peptides chemistry proteomics bioinformatics protein-design protein-docking molecular-biology protein-structure structural-biology swarm-intelligence bioinformatics-tool molecular-structures artificial-intelligence protein-dna-interactions structural-bioinformatics glowworm-swarm-optimization protein-protein-interaction
Created 2019-09-27
488 commits to master branch, last one about a year ago
rdk
p2rank rdk
37
304
mit
7
P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
pdb java mmcif pymol groovy ligand p2rank docking chimerax proteins binding-sites bioinformatics drug-discovery machine-learning protein-structure virtual-screening molecular-structures protein-ligand-docking structural-bioinformatics protein-ligand-interactions
Created 2016-09-25
1,728 commits to develop branch, last one 16 hours ago
lukasturcani
stk lukasturcani
51
258
mit
10
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
chemistry reactions cheminformatics materials-design materials-science molecular-modeling materials-screening molecular-evolution molecular-structures computational-science materials-discoveries computational-chemistry
Created 2018-03-18
5,306 commits to master branch, last one 6 months ago
project-gemmi
gemmi project-gemmi
47
254
mpl-2.0
17
macromolecular crystallography library and utilities
cif mtz ccp4 mmcif pdb-files crystallography protein-structure structural-biology molecular-structures
Created 2017-02-02
4,487 commits to master branch, last one 5 days ago
sirius-ms
sirius sirius-ms
29
103
agpl-3.0
9
SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
java denovo sirius ms-data science fingerid ms-spectra csi-fingerid mass-spectra metabolomics bioinformatics cheminformatics isotope-pattern mass-spectrometry molecular-formulas fragmentation-trees molecular-structures structure-elucidation
Created 2017-06-16
10,453 commits to stable branch, last one 2 months ago
mims-harvard
ATOMICA mims-harvard
10
98
mit
7
ATOMICA: Learning Universal Representations of Intermolecular Interactions
ions peptides proteins nucleic-acids small-molecules atomistic-modelling molecular-structures molecular-interactions geometric-deep-learning
Created 2024-01-05
197 commits to main branch, last one 4 days ago
isayev
ANI1_dataset isayev
18
97
mit
11
A data set of 20 million calculated off-equilibrium conformations for organic molecules
opendata chemistry cheminformatics machine-learning molecular-modeling molecular-structures
Created 2017-08-07
25 commits to master branch, last one 2 years ago
shehzaidi
pre-training-via-denoising shehzaidi
14
90
mit
1
Official implementation of pre-training via denoising for TorchMD-NET
pytorch denoising pre-training deep-learning score-matching molecular-structures graph-neural-networks denoising-autoencoders molecular-property-prediction
Created 2022-08-10
21 commits to main branch, last one 2 years ago
aksub99
molecular-vae aksub99
16
65
mit
4
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
python pytorch chemistry deep-learning drug-discovery cheminformatics jupyter-notebook machine-learning materials-science molecular-structures materials-informatics variational-autoencoder natural-language-processing
Created 2019-05-19
68 commits to master branch, last one 4 years ago
affjljoo3581
Samsung-AI-Challenge-for-Scientific-Discovery affjljoo3581
7
55
apache-2.0
1
🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇
dacon wandb deberta pubchem pytorch samsung molecular pubchemqc competition transformer deep-learning pytorch-lightning molecular-structures molecular-property-prediction
Created 2021-11-12
4 commits to main branch, last one 3 years ago
maxscheurer
pycontact maxscheurer
13
55
gpl-3.0
4
Analysis of non-covalent interactions in MD trajectories
qt5 python toolkit analysis dynamics chemistry biophysics simulation biochemistry interactions bioinformatics molecular-dynamics molecular-structures computational-biology
Created 2016-04-15
512 commits to develop branch, last one 2 years ago
chembl
GLaDOS chembl
8
50
other
16
Web Interface for ChEMBL @ EMBL-EBI
chembl webapp chemistry drug-targets drug-discovery cheminformatics chemoinformatics molecular-structures
Created 2016-02-17
7,561 commits to master branch, last one 4 years ago
lanl
Architector lanl
7
44
other
3
The architector python package - for 3D metal complex design. C22085
d-block actinides lanthanides rare-earth-elements molecular-simulation molecular-structures computational-chemistry
Created 2022-11-30
127 commits to main branch, last one about a year ago