lord doge snorting coca cola and doing meth
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Updated
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.
Tutoriais sobre Python, Aprendizado de Máquina e Quiminformática (em português)
A Comprehensive Tool for Drug Property and Likeness Prediction.
hacked code to bicluster molecules using rdkit and scikitlearn
A Jupyter/Colab file that introduces users to machine-readable chemistry through a closer look at snack food ingredients
Sensitivity prediction of energetic materials using a transformer model
Script to manipulate BILN format and convert it to HELM (and viceversa)
A fragment-based molecular assembly toolkit
Load and analyze MS-DIAL alignment files in R for analysis of mass spectrometry data.
instantiate an RDKit web worker in a React context
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