Topic: chemoinformatics Goto Github
Some thing interesting about chemoinformatics
Some thing interesting about chemoinformatics
chemoinformatics,Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
User: accio
Home Page: https://accio.github.io/AMIDD/
chemoinformatics,EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks
User: andmastro
chemoinformatics,D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.
User: arpitnarechania
Home Page: https://arpitnarechania.github.io/d3-molecule/
chemoinformatics,The Biochemical Algorithms Library
Organization: ball-project
chemoinformatics,DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
Organization: biosystemsum
chemoinformatics,A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Organization: chembience
chemoinformatics,Official Python client for accessing ChEMBL API
Organization: chembl
Home Page: https://www.ebi.ac.uk/chembl/api/data/docs
chemoinformatics,Web Interface for ChEMBL @ EMBL-EBI
Organization: chembl
Home Page: https://www.ebi.ac.uk/chembl/
chemoinformatics,MD pharmacophores and virtual screening
Organization: ci-lab-cz
chemoinformatics,CReM: chemically reasonable mutations framework
User: drrdom
chemoinformatics,3D pharmacophore signatures and fingerprints
User: drrdom
chemoinformatics,🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data.
User: fkaiserbio
chemoinformatics,This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections of modules to perform a variety of analysis.
User: francescopatane96
chemoinformatics,A Knowledge Graph of Common Chemical Names to their Molecular Definition
Organization: global-chem
Home Page: https://globalchemistry.org/
chemoinformatics,ECG classification programs based on ML/DL methods
User: ismorphism
chemoinformatics,A python package for graph kernels, graph edit distances, and graph pre-image problem.
User: jajupmochi
Home Page: https://graphkit-learn.readthedocs.io
chemoinformatics,Supporting code for doi 10.1021/acs.jcim.0c01344
User: josejimenezluna
chemoinformatics,Supporting models and data to doi 10.1021/acs.jcim.1c01163
User: josejimenezluna
chemoinformatics,FT-MS data analysis with Python
User: kzra
chemoinformatics,resemble is an R package which implements functions dedicated to non-linear modelling of complex spectroscopy data
User: l-ramirez-lopez
chemoinformatics,Elucidate and visualise a compound's mechanism of action by combining structure-based target prediction with gene expression-based causal reasoning, plus pathway enrichment to put results into biological context. GUI-based (minimal coding experience required).
User: laylagerami
Home Page: https://laylagerami.github.io/MAVEN/
chemoinformatics,PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
User: lhm30
chemoinformatics,Protein target prediction using random forests and reliability-density neighbourhood analysis
User: lhm30
Home Page: https://pidginv3.readthedocs.io/en/latest/
chemoinformatics,Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties
User: liamwilbraham
chemoinformatics,chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search
User: longemen3000
chemoinformatics,organic chemistry reaction prediction using NMT with Attention
User: manzoorelahi
chemoinformatics,Declarative creation of composable visualization for Python (Complex heatmap, Upset plot, Oncoprint and more~)
Organization: marsilea-viz
Home Page: https://marsilea.rtfd.io/
chemoinformatics,RefDNN: a reference drug based neural network for more accurate prediction of anticancer drug resistance (Scientific Reports)
User: mathcom
chemoinformatics,A convenient wrapper around PubChem PUG REST API that allows to search for many compound properties available at PubChem with ease
User: mawansui
Home Page: https://pypi.org/project/pubchemprops/
chemoinformatics,Calculation and visualization of molecular networks based on t-SNE algorithm
Organization: metgem
Home Page: https://metgem.github.io
chemoinformatics,psi4+RDKit
Organization: mishima-syk
chemoinformatics,Python for chemoinformatics
Organization: mishima-syk
chemoinformatics,Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecular Fingerprint-embedded Encoding"
Organization: mldlproject
chemoinformatics,DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
Organization: molecularai
chemoinformatics,
Organization: molecularai
chemoinformatics,The Chemical Data Processing Toolkit
Organization: molinfo-vienna
Home Page: https://cdpkit.org
chemoinformatics,lindemann is a python package to calculate the Lindemann index of a lammps trajectory
User: n720720
chemoinformatics,Chemical representation learning paper in Digital Discovery
Organization: paccmann
Home Page: https://pubs.rsc.org/en/content/articlelanding/2023/dd/d2dd00099g
chemoinformatics,pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
Organization: paccmann
chemoinformatics,PyTorch/skopt based implementation of Bayesian optimization with Gaussian processes - build to optimize latent spaces of VAEs to generate molecules with desired properties
Organization: paccmann
chemoinformatics,Chemoinformatics toolkit with support for inorganic molecules
Organization: qcscine
Home Page: https://scine.ethz.ch/download/molassembler
chemoinformatics,Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interface to several Computer-Aided Synthesis Prediction tools, allowing users to devise and calculate metrics on predicted Chemical Synthetic Routes.
Organization: syngenta
chemoinformatics,Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
User: topazape
chemoinformatics,Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
User: topazape
chemoinformatics,Chemoinformatics tool for ligand-based virtual screening
User: unixjunkie
chemoinformatics,MolEnc: a molecular encoder using rdkit and OCaml.
User: unixjunkie
chemoinformatics,3D diverse conformers generation using rdkit
User: unixjunkie
chemoinformatics,Data toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.
User: xieguigang
Home Page: https://mzkit.org
chemoinformatics,A scikit-learn compatible library for graph kernels
User: ysig
Home Page: https://ysig.github.io/GraKeL/
chemoinformatics,Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
User: zotko
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