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acs-2023-notebooks

auto3d_pkg

awesome-cheminformatics-tools

A curated list of Cheminformatics libraries and software.

chembl_structure_pipeline

ChEMBL database structure pipelines

composite-peptide-macrocycle-generator

ecnet

An evolutionary context-integrated deep learning framework for protein engineering

fragmentencoder

Fragment Encoder and Installation of environment.yml

getcontacts

Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation

gloryx

Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.

helix-db_extraction

A python code for collecting helix information from PDB files.

hh-suite

Remote protein homology detection suite.

hierarchical-qsar-modeling

Jupyter Notebooks

idd-papers-fragrl

Repo for fragrl code for publication

kan-pykan

Kolmogorov Arnold Networks

llm-tutorial

Tutorial on LLMs and agents

making-it-rain-md-on-cloud-

Cloud-based molecular simulations for everyone

ml_projects

Machine Learning Projects

molds

A collection of molecule datasets for benchmarking machine learning methods.

molpmofit

mychembl

Resources used to create the myChEMBL virtual machine

ossl-manual

Open Soil Spectral Library Manual

powop

Plants of the World Online Portal

proteiner

Supporting code for the paper "Measuring evolutionary rates of proteins in a structural context"

py-google-scholar-organic-cite-to-csv-sqlite

Scrape historic Google Scholar Organic and Cite results to CSV, MySQL Lite using Python and SerpApi.

scaffoldgraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

smilespe

SMILES Pair Encoding: A data-driven substructure representation of chemicals

sugarremoval

The Sugar Removal Utility - An algorithmic approach for in silico removal of circular and linear sugars from molecular structures.

tp-db

vital

Table extraction testing and practicing new tabs. This project is for practice; don't use it for anything illegal.