Script to help in the creation of molecules xyz file from molecular graph (i.e. only connectivity).
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Updated
Jan 28, 2022 - Python
Script to help in the creation of molecules xyz file from molecular graph (i.e. only connectivity).
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
an OOP solution to get a xyz file of a chemical structure and do its rotation in CPP (and visualise the rotation using the molden package)
A Project template for future use
Manon Réau, Bonvin Lab, CSB, UU, CNAM, GBCM, NR-DBIND, CADD, drug design, chemoinformatics, Theranalpha, TNF, Nuclear Receptors, negative data, benchmark
Scripts and code to test if the GCPR bioactivity machine-learning model has also learned rules for drug-likeness. In other words, what is the relationship between chemicals that are GPCR active and drug-likeness?
Petnički učenički projekti realizovani na letnjem seminaru biomedicine 2019.
An R Package and Database containing Information on Chemicals
Spectroscopic data processing approaches for petroleum wax blends quantification
Assignment 6 for the FCB subject at UPF
Cleaning Astrochemical Reaction network via Thermodynamics principles
A Bio2BEL package for converting BMKS-react to BEL
Convert curated assays from ExCAPE-DB to BEL
This scripts tries to predict the bioactivity of 131 compounds related to Aspartate Racemase enzyme with the aid of decision trees and SVM
Dr. Alexey Orlov's personal website.
Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.
Search for descriptors and prediction of physical properties for dendrimers and oligomers
The comparison between two structures is based on mulliken atomic charges.
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