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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/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/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/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://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