Topic: cheminformatics Goto Github
Some thing interesting about cheminformatics
Some thing interesting about cheminformatics
cheminformatics,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
cheminformatics,The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
Organization: atomscience-org
cheminformatics,Python package for graph neural networks in chemistry and biology
Organization: awslabs
cheminformatics,A curated list of resources for machine learning for small-molecule drug discovery
User: benb111
cheminformatics,Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
User: calebbell
cheminformatics,Interactive molecule viewer for 2D structures
User: cbouy
Home Page: https://mols2grid.readthedocs.io
cheminformatics,The Chemistry Development Kit
Organization: cdk
Home Page: https://cdk.github.io/
cheminformatics,Official Python client for accessing ChEMBL API
Organization: chembl
Home Page: https://www.ebi.ac.uk/chembl/api/data/docs
cheminformatics,Library for reading and writing chemistry files
Organization: chemfiles
Home Page: http://chemfiles.org
cheminformatics,Interaction Fingerprints for protein-ligand complexes and more
Organization: chemosim-lab
Home Page: https://prolif.readthedocs.io
cheminformatics,Molecular Processing Made Easy.
Organization: datamol-io
Home Page: https://docs.datamol.io
cheminformatics,Curses based ASCII molecule viewer for terminals.
User: dewberryants
cheminformatics,Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Organization: dspsleeporg
cheminformatics,Universal cheminformatics toolkit, utilities and database search tools
Organization: epam
Home Page: http://lifescience.opensource.epam.com
cheminformatics,Experimental design and (multi-objective) bayesian optimization.
Organization: experimental-design
Home Page: https://experimental-design.github.io/bofire/
cheminformatics,A Knowledge Graph of Common Chemical Names to their Molecular Definition
Organization: global-chem
Home Page: https://globalchemistry.org/
cheminformatics,A deep learning framework for molecular docking
Organization: gnina
cheminformatics,A curated list of Cheminformatics libraries and software.
User: hsiaoyi0504
cheminformatics,ANI-1 neural net potential with python interface (ASE)
User: isayev
cheminformatics,Deep Reinforcement Learning for de-novo Drug Design
User: isayev
cheminformatics,3D molecular fingerprints
Organization: keiserlab
cheminformatics,A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
Organization: kochgroup
Home Page: https://doi.org/10.1002/ardp.202200628
cheminformatics,⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
User: kuelumbus
cheminformatics,Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
User: lightaime
cheminformatics,A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
User: lukasturcani
cheminformatics,Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
User: matteoferla
cheminformatics,Molecule Validation and Standardization
User: mcs07
Home Page: https://molvs.readthedocs.io/
cheminformatics,Python wrapper for the PubChem PUG REST API.
User: mcs07
Home Page: http://pubchempy.readthedocs.io
cheminformatics,Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Organization: mims-harvard
Home Page: https://tdcommons.ai
cheminformatics,Python for chemoinformatics
Organization: mishima-syk
cheminformatics,Graph-based molecule modeling toolkit for cheminformatics
User: mojaie
cheminformatics,A tool for retrosynthetic planning
Organization: molecularai
Home Page: https://molecularai.github.io/aizynthfinder/
cheminformatics,
Organization: molecularai
cheminformatics,AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Organization: molecularai
cheminformatics,
Organization: molecularai
cheminformatics,Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Organization: openbabel
Home Page: http://openbabel.org/
cheminformatics,A Javascript cheminformatics toolkit.
User: partridgejiang
Home Page: http://partridgejiang.github.io/Kekule.js
cheminformatics,A lightweight python-only library for reading and writing SMILES strings
User: pckroon
cheminformatics,Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
User: pierrehirel
Home Page: https://atomsk.univ-lille.fr
cheminformatics,The official sources for the RDKit library
Organization: rdkit
cheminformatics,A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Organization: rdkit
Home Page: https://rdkitjs.com
cheminformatics,Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
User: samoturk
cheminformatics,Robust, flexible and resource-efficient pipelines using Go and the commandline
Organization: scipipe
Home Page: https://scipipe.org
cheminformatics,Molecular dynamics simulation software
Organization: senpai-molecular-dynamics
Home Page: https://senpaimd.org
cheminformatics,Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
User: topazape
cheminformatics,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
cheminformatics,Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
User: weisscharlesj
cheminformatics,add-on to plotly which show molecule images on mouseover!
User: wjm41
cheminformatics,Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
User: xuhanliu
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