Shunyang2018

EntropySearch

Search spectral library with entropy similarity

FlashEntropySearch

Flash entropy search

matchms

Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.

cosine_neutral_loss

pf_1600_datanote

This repository gathers scripts used for the paper "Open and re-usable annotated mass spectrometry dataset of a chemodiverse collection of 1,600 plant extracts."

chembl_webresource_client

Official Python client for accessing ChEMBL API

prose

Multi-task and masked language model-based protein sequence embedding models.

pyvenn

Python module for plotting Venn diagrams of 2..6 sets

BCAI_kaggle_CHAMPS

Bosch solution to CHAMPS Kaggle competition

RTGung

This repositor is designed for developing all important aspects regarding retention time analysis.

pymzML

pymzML - an interface between Python and mzML Mass spectrometry Files

pretrain-gnns

Strategies for Pre-training Graph Neural Networks

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

ms2deepscore

Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity

PA-Graph-Transformer

CoreMS

CoreMS is a comprehensive mass spectrometry software framework

SpectralEntropy

The similarity score for spectral comparison

seq2seq-fingerprint

Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".

CHEM-BERT

pre-training BERT with molecular data

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

deep-molecular-massspec

Mass Spectrometry for Small Molecules using Deep Learning

QCxMS

Quantum mechanic mass spectrometry calculation program

quantum-xtb

Benchmarks and examples for Grimme's semiempirical GFNn-xTB

DavisSML

2DPES_PTSB

Construction of Two-Dimensional Potential Energy Surfaces of Reactions with Post-Transition-State Bifurcations

bucket_api_heroku

Tmall_Tickets

天猫超市茅台抢票功能

RAVE

Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)

pysurf

A Framework for Database Accelerated Quantum Chemistry

pySpawn17

A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations