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dssp Public
Forked from PDB-REDO/dsspApplication to assign secondary structure to proteins
C++ BSD 2-Clause "Simplified" License UpdatedOct 23, 2024 -
periodictable Public
Forked from python-periodictable/periodictableExtensible periodic table for python
Python Other UpdatedAug 6, 2024 -
Create DSSP and HSSP files
C++ GNU General Public License v3.0 UpdatedJul 18, 2024 -
pdbfixer Public
Forked from openmm/pdbfixerPDBFixer fixes problems in PDB files
Python Other UpdatedJun 21, 2024 -
GUI4dft Public
Forked from sozykinsa/GUI4dftGUI4dft - first free SIESTA oriented GUI
Python MIT License UpdatedJun 8, 2024 -
pykan Public
Forked from KindXiaoming/pykanKolmogorov Arnold Networks
Jupyter Notebook MIT License UpdatedJun 7, 2024 -
tinygrad Public
Forked from tinygrad/tinygradYou like pytorch? You like micrograd? You love tinygrad! ❤️
Python MIT License UpdatedJun 6, 2024 -
rdeditor Public
Forked from EBjerrum/rdeditorSimple RDKit molecule editor GUI using PySide
Python GNU Lesser General Public License v3.0 UpdatedJun 2, 2024 -
acpype Public
Forked from alanwilter/acpypeOFFICIAL: AnteChamber PYthon Parser interfacE
Python GNU General Public License v3.0 UpdatedMay 31, 2024 -
CineMol Public
Forked from moltools/CineMolDirect-to-SVG small molecule drawer.
Python MIT License UpdatedMay 28, 2024 -
Indigo Public
Forked from epam/IndigoUniversal cheminformatics toolkit, utilities and database search tools
C++ Apache License 2.0 UpdatedMay 20, 2024 -
pysmiles Public
Forked from pckroon/pysmilesA lightweight python-only library for reading and writing SMILES strings
Python Apache License 2.0 UpdatedMay 16, 2024 -
qtpynodeeditor Public
Forked from klauer/qtpynodeeditorPython Qt NodeEditor (qtpy, PyQt5, PySide)
Python Other UpdatedMay 13, 2024 -
waterkit Public
Forked from forlilab/waterkitTool to predict water molecules placement and energy in ligand binding sites
C++ GNU General Public License v3.0 UpdatedApr 30, 2024 -
pychem Public
Various python script about cheminformatics.
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maeparser Public
Forked from schrodinger/maeparsermaestro file parser
C++ MIT License UpdatedApr 25, 2024 -
diffusion-conformer Public
Forked from nobiastx/diffusion-conformerDiffusion-based molecule conformer generation
Python Other UpdatedApr 22, 2024 -
AutoDockTools_py3 Public
Forked from Valdes-Tresanco-MS/AutoDockTools_py3Python3 translation of AutoDockTools
Python UpdatedApr 13, 2024 -
ProLIF Public
Forked from chemosim-lab/ProLIFProtein-Ligand Interaction Fingerprints
Python Apache License 2.0 UpdatedApr 12, 2024 -
pytransform3d Public
Forked from dfki-ric/pytransform3d3D transformations for Python
Python Other UpdatedApr 8, 2024 -
FEgrow Public
Forked from cole-group/FEgrowAn Open-Source Molecular Builder and Free Energy Preparation Workflow
Jupyter Notebook MIT License UpdatedApr 2, 2024 -
micrograd Public
Forked from karpathy/microgradA tiny scalar-valued autograd engine and a neural net library on top of it with PyTorch-like API
Jupyter Notebook MIT License UpdatedMar 30, 2024 -
LocalMapper Public
Forked from snu-micc/LocalMapperJupyter Notebook GNU General Public License v3.0 UpdatedMar 16, 2024 -
DECIMER-Image-Segmentation Public
Forked from Kohulan/DECIMER-Image-Segmentationhttps://decimer.ai
Jupyter Notebook MIT License UpdatedMar 15, 2024 -
rdcanon Public
Forked from coleygroup/rdcanonSMARTS sanitization
Jupyter Notebook MIT License UpdatedMar 2, 2024 -
FAME.AL Public
Forked from molinfo-vienna/FAME.ALActive learning for sites of metabolism prediction
Jupyter Notebook MIT License UpdatedMar 1, 2024 -
autodE Public
Forked from duartegroup/autodEautomated reaction profile generation
Python MIT License UpdatedFeb 27, 2024 -
shape-it Public
Forked from rdkit/shape-itUpdated version of Silicos-it's shape-based alignment tool
C++ MIT License UpdatedFeb 24, 2024 -
datamol Public
Forked from datamol-io/datamolMolecular Processing Made Easy.
Python Apache License 2.0 UpdatedFeb 5, 2024 -
Auto3D_pkg Public
Forked from isayevlab/Auto3D_pkgAuto3D generates low-energy conformers from SMILES/SDF
Python MIT License UpdatedJan 31, 2024