hacked code to bicluster molecules using rdkit and scikitlearn
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Updated
Jan 18, 2018 - Python
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
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.
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
Tutoriais sobre Python, Aprendizado de Máquina e Quiminformática (em português)
Invited talks
A data collection app or website for ranking molecules.
Modern build system for embedding IUPAC formats into C and C++ projects
Scientific posters for conferences and workshops.
Process Design Utilities
built a FCN system,both input and output are 128*128figures,try to find relation between these pictures
JCAMP-DX file converter for android
XGBoost and SHAP in Python - Basic Port of Work Already Published on RPub
Data about chemical elements arranged in JSON format
CancerAI-Prediction of small molecules as potent inhibitors of various cancer targets using Artificial Intelligence (AI)
⬢⬢⬢ Organizing and processing tables of chemical structures.
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