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macfrag

machine_learning_examples

A comprehensive machine learning repository containing 30+ notebooks on different concepts, algorithms and techniques.

markdown

A markdown example (how to write a markdown file)

md-ifp

MD trajectory analysis using protein-ligand Interaction Fingerprints

mdcli

Some tools for the analysis and pre/post-processing of MD

md_trajectory_analysis

Use MDAnalysis to calculate RDF and CDF

moleculapy

👨‍🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures

mvs_a-aic_finder-

Code and scripts to employ Minimum Variance Sampling Analysis (MVS-A) to find Assay Interfering Compounds (AIC) in High Throughput Screening data

nglview

Jupyter widget to interactively view molecular structures and trajectories

np-classifier

天然产物分类

onionnet-sfct

Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term

optadmet

papers-for-molecular-design-using-dl

List of molecular design using Generative AI and Deep Learning

pathway-comparison-ecm

MATLAB code for metabolic pathway comparison using Enzyme Cost Minimization

pbcnet

pdb_dssp_secondary_structure

Handle DSSP secondary structure on a PDB file. Get number of chains, chain names, secondary structure counts of the protein in a dataframe.

planet

plip

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

predicting-the-key-metrics

Predicting the key metrics of Halomonas elongata DSM 2581T fermentation using ML and kinetic models

psichic

PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data

pyecharts-gallery

Just use pyecharts to imitate Echarts official example.

python-for-gromacs

Python postprocessing scripts for Gromacs xvg files

python_pharmaceutical-chemistry

Python: A series of tutorials and cases of chemoinformatics.

qsar-tools

Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data

qsprpred

A tool for creating Quantitative Structure Property Relationship (QSPR) models.

rdkit-scripts

A collection of cheminformatics scripts that use rdkit

rdk_confgen

release

Deep Reinforcement Learning for de-novo Drug Design

rtmscore

sailvina

SailVina-调用整合Autodock Vina进行分子对接