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Projects in Awesome Lists tagged with rdkit
A curated list of projects in awesome lists tagged with rdkit .
https://github.com/rdkit/rdkit
The official sources for the RDKit library
c-plus-plus cheminformatics python rdkit
Last synced: 30 Sep 2024
https://github.com/datamol-io/datamol
Molecular Processing Made Easy.
cheminformatics drug-design drug-discovery medicinal-chemistry molecule molecules python rdkit
Last synced: 26 Sep 2024
https://github.com/AngelRuizMoreno/Jupyter_Dock
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
autodock autodock-vina cheminformatics computational-biology drug-design drug-discovery drug-repurposing jupyter-notebook ledock mdanalysis molecular-docking openbabel protein protein-structure py3dmol rdkit
Last synced: 09 Aug 2024
https://github.com/Mishima-syk/py4chemoinformatics
Python for chemoinformatics
cheminformatics chemoinformatics jupyter python rdkit scikit-learn
Last synced: 31 Jul 2024
https://github.com/rdkit/rdkit-js
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
cheminformatics drug-discovery javascript molecule molecule-viewer molecule-visualization node-js npm rdkit react wasm
Last synced: 26 Sep 2024
https://github.com/glambard/molecules_dataset_collection
Collection of data sets of molecules for a validation of properties inference
classification dataset inference machine-learning molecule moleculenet properties rdkit smiles
Last synced: 26 Sep 2024
https://github.com/dylanwal/chemistry_drawer
Draw molecules with plotly!
chemical cheminformatics chemistry molecule plotly rdkit smiles structure
Last synced: 26 Sep 2024
https://github.com/yunjaechoi/vaemols
Variational Autoencoder for Molecules
molecule rdkit tensorflow variational-autoencoder
Last synced: 28 Sep 2024
https://github.com/ecrl/graphchem
Graph-based machine learning for chemical property prediction
computational-chemistry graph-neural-networks message-passing pytorch pytorch-geometric rdkit
Last synced: 27 Sep 2024
https://github.com/xiaoruidong/rdmc
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
conformer molecule rdkit reaction
Last synced: 26 Sep 2024
https://github.com/michelml/chempp
[paused development] Large scale concurrent chemical search using RDKit cartridge, Oat++ and native Postgres & C++ features.
cheminformatics cpp oatpp postgresql rdkit
Last synced: 03 Oct 2024
https://github.com/ciw-project-2023/coaler
CoAler = Core Aligner (Multi-Alignment of Molecules)
alignment bioinformatics conan cpp rdkit
Last synced: 30 Sep 2024
https://github.com/cbouy/bokehmol
Bokeh extensions to plot molecules easily
bokeh cheminformatics interactive-visualizations jupyter rdkit
Last synced: 28 Sep 2024
https://greglandrum.github.io/rdkit-blog/
RDKit blog
cheminformatics computational-chemistry rdkit
Last synced: 03 Aug 2024
https://github.com/thomasjewson/molecular3dlengthdescriptors
A 3D conformational based molecular descriptor set for use in QSPR and Machine Learning.
3d cheminformatics chemistry conformer crystallography descriptor learning machine molecule rdkit
Last synced: 26 Sep 2024
https://github.com/thomasgust/molecumixer
Very incomplete right now, pretrained ARGVAET system for generating, classifying, and predicting the properties of molecules. I couldn't upload the dataset or checkpoints due to size constraints.
argvaet bioinformatics foundation-model generative-ai generative-pretraining gnn molecule neural-network pretraining pytorch rdkit
Last synced: 26 Sep 2024
https://github.com/nbehrnd/regiosqm
A quick prediction of selectivities for the electrophilic substitution of homo- & heteroaromatic systems (Kromann et al., 2018ChemSci660 (http://dx.doi.org/10.1039/C7SC04156J) now ported to Python3.
computational-chemistry openbabel python python27 python38 rdkit synthesis
Last synced: 28 Sep 2024