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Mar 14, 2021 - JavaScript
lord doge snorting coca cola and doing meth
Python 3 program to predict absorption/distribution characteristics of molecules in the human body through likelyhood of gastrointenstinal absorption and ability to cross the blood-brain-barrier.
Script to scrap text of multiwfn output
Knowledge-Embedded Message-Passing Neural Networks in Python
Massively parallel computation of chemical spaces in cloud environments with surge
Mechanistic QSAR models for key human health endpoints
An object-oriented cheminformatics library.
Code for the paper "Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties", published in Molecular Informatics
RDKit wrapper to generate 3D structures with maxmium overlap.
Python tool for calculation of chemical parameters Based on DFT HOMO, LUMO input. It allows to identify different chemical properties. Provided a single page information as result.
A Comprehensive Tool for Drug Property and Likeness Prediction.
Tutoriais sobre Python, Aprendizado de Máquina e Quiminformática (em português)
JavaScript-based UI for AMBIT
⚗️ This Blog is about Things I'm interested in like Python, Data Science, Java, React and Software Engineering.
Chemical equation balancer
C# Wrapper for the RDKit C++ cheminformatics library with support for Windows, Linux and macOS.
WORK IN PROGRESS - The ChemHopper program builds directed multigraphs of organic molecules n chemical transformations away from a given starting molecule. The program can then evaluate generated molecules by drug-likeness and synthesizability metrics.
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