Topic: rdkit Goto Github
Some thing interesting about rdkit
Some thing interesting about rdkit
rdkit,Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"
Organization: ai4pfas
rdkit,moldrug (AKA mouse) is a python package for drug-oriented optimization on the chemical space
User: ale94mleon
Home Page: https://moldrug.rtfd.io/
rdkit,Molecular size calculation based on ellipsoid fitting over N conformers
User: andrewtarzia
rdkit,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.
User: angelruizmoreno
rdkit,A package to draw custom heatmaps on molecular depictions of RDKit
User: c-feldmann
rdkit,Interactive molecule viewer for 2D structures
User: cbouy
Home Page: https://mols2grid.readthedocs.io
rdkit,A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Organization: chembience
rdkit,Interaction Fingerprints for protein-ligand complexes and more
Organization: chemosim-lab
Home Page: https://prolif.readthedocs.io
rdkit,Molecular Processing Made Easy.
Organization: datamol-io
Home Page: https://docs.datamol.io
rdkit,Graph-based machine learning for chemical property prediction
Organization: ecrl
rdkit,Collection of data sets of molecules for a validation of properties inference
User: glambard
rdkit,A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data
Organization: idslme
rdkit,Lightweight RDKit images for production deployment
Organization: informaticsmatters
rdkit,Containerised components for cheminformatics and computational chemistry
Organization: informaticsmatters
rdkit,Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
User: jeffrichardchemistry
Home Page: http://www.pysirc.com.br
rdkit,Smash molecule and obtain significant fragments
User: kotori-y
rdkit,An integrated negative design python library for desirable HTS/VS database design
User: kotori-y
Home Page: http://scopy.cmdrg.com
rdkit,⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
User: kuelumbus
rdkit,Protein target prediction using random forests and reliability-density neighbourhood analysis
User: lhm30
Home Page: https://pidginv3.readthedocs.io/en/latest/
rdkit,Plausibility checks for generated molecule poses.
User: maabuu
Home Page: https://posebusters.readthedocs.io/
rdkit,PostgreSQL Docker image with RDKit cartridge
User: mcs07
Home Page: https://hub.docker.com/r/mcs07/postgres-rdkit/
rdkit,RDKit Docker images
User: mcs07
Home Page: https://hub.docker.com/r/mcs07/rdkit/
rdkit,Molecule Validation and Standardization
User: mcs07
Home Page: https://molvs.readthedocs.io/
rdkit,psi4+RDKit
Organization: mishima-syk
rdkit,Python for chemoinformatics
Organization: mishima-syk
rdkit,pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
Organization: paccmann
rdkit,RadonPy is a Python library to automate physical property calculations for polymer informatics.
Organization: radonpy
rdkit,polyGNN is a Python library to automate ML model training for polymer informatics.
Organization: ramprasad-group
rdkit,The official sources for the RDKit library
Organization: rdkit
rdkit,A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Organization: rdkit
Home Page: https://rdkitjs.com
rdkit,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.
User: ricardoamferreira
rdkit,This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
Organization: rinikerlab
Home Page: https://rinikerlab.github.io/PyGromosTools/
rdkit,This projects utilises vector similarity search from Faiss, in conjunction with chemical fingerprinting to build a scalabale similarity search architecture for compounds/molecules.
User: ritabratamaiti
rdkit,An SQLite extension for chemoinformatics applications.
User: rvianello
Home Page: https://chemicalite.readthedocs.org/en/latest/
rdkit,The PostgreSQL image, just extended with the RDKit cartridge
User: rvianello
rdkit,The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
User: silicos-it
rdkit,rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
User: suneelbvs
rdkit,ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Organization: uclcheminformatics
Home Page: https://doi.org/10.1093/bioinformatics/btaa219
rdkit,MolEnc: a molecular encoder using rdkit and OCaml.
User: unixjunkie
rdkit,3D diverse conformers generation using rdkit
User: unixjunkie
rdkit,add-on to plotly which show molecule images on mouseover!
User: wjm41
rdkit,Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
User: xiaoruidong
Home Page: https://xiaoruidong.github.io/RDMC/
rdkit,Variational Autoencoder for Molecules
User: yunjaechoi
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.