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

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.

hacked code to bicluster molecules using rdkit and scikitlearn

Sensitivity prediction of energetic materials using a transformer model

Script to manipulate BILN format and convert it to HELM (and viceversa)

⚗️ This Blog is about Things I'm interested in like Python, Data Science, Java, React and Software Engineering.

Chemical equation balancer

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.

Physicochemical Property data extraction from small molecule

Repository which incorporates the p2rank software in scipion

GUI for chemhelper

✭ MAGNETRON ™ ✭: 🧛‍♂️ ASTRAL TASTE PROXIA. Open source code for AlphaFold. AlphaFold is an artificial intelligence program performs predictions of protein structure. The program is designed as a deep learning system. AlphaFold can be implemented into ARTIFICIAL INTELLIGENCE 2.0 ™.

Entamoeba - Drug Discovery

Plugin to run blast in scipion

Interactive cheminformatics tutorials on streamlit.