The official sources for the RDKit library
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Aug 7, 2021 - HTML
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rdkit
Here are 85 public repositories matching this topic...
Python for chemoinformatics
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Jun 26, 2021 - Jupyter Notebook
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
fragments
chemistry
cheminformatics
networkx
computational-chemistry
rdkit
molecules
scaffolds
murcko
scaffold-networks
scaffold-trees
hiers
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Aug 4, 2021 - Python
Molecule Validation and Standardization
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Apr 16, 2020 - Python
Molecular Manipulation Made Easy.
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Jul 24, 2021 - Python
Protein-Ligand Interaction Fingerprints
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Aug 3, 2021 - Python
Interactive chemical viewer for 2D structures of small molecules
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May 14, 2021 - Jupyter Notebook
Python for chemoinformatics
python
deep-learning
jupyter
chemistry
cheminformatics
scikit-learn
drug-discovery
rdkit
chemoinformatics
drug-design
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Feb 10, 2021 - Jupyter Notebook
psi4+RDKit
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Nov 7, 2020 - Python
Collection of data sets of molecules for a validation of properties inference
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Jun 18, 2018
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
python
docker
django
chemistry
cheminformatics
docker-compose
django-rest-framework
postgresql
jupyter-notebook
rdkit
chemoinformatics
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Jun 10, 2021 - Python
Protein target prediction using random forests and reliability-density neighbourhood analysis
cheminformatics
rdkit
chemoinformatics
protein-ligand-interactions
target-prediction
applicability-domain
reliability-density
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May 6, 2020 - Python
Lightweight RDKit images for production deployment
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May 13, 2021 - Shell
An integrated negative design python library for desirable HTS/VS database design
python
cheminformatics
drug-discovery
rdkit
drug-design
conda-packages
pypi-package
compounds-filter
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May 15, 2021 - Python
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
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Sep 3, 2020 - Python
Variational Autoencoder for Molecules
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Jan 2, 2019 - Jupyter Notebook
Containerised components for cheminformatics and computational chemistry
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Feb 8, 2021 - Python
Graph-based machine learning for chemical property prediction
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Jun 15, 2021 - Python
The objective of this work is to develop machine learning (ML) methods that can accurately predict adverse drug reactions (ADRs) using the databases SIDER and OFFSIDES.
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Jul 6, 2019 - Jupyter Notebook
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
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Jul 15, 2021 - Python
3D diverse conformers generation using rdkit
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Jul 22, 2020 - Python
Smash molecule and obtain significant fragments
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Jun 17, 2021 - Jupyter Notebook
MolEnc: a molecular encoder using rdkit and OCaml.
python-script
rdkit
chemoinformatics
qsar
lbvs
ocaml-program
chemical-fingerprint
signature-molecular-descriptor
molecular-encoding
atom-pairs
pharmacophore-points
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Jul 12, 2021 - OCaml
PostgreSQL Docker image with RDKit cartridge
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May 18, 2020 - Dockerfile
convert molecules to their ECFP4 fingerprint using rdkit
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Mar 16, 2017 - Python
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