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3dinfomax

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

blog

bucket_api_heroku

canopus_treemap

CANOPUS visualization for Jupyter notebook

collision-induced-dissociation

Collision-induced dissociation (CID) in mass spectrometry

computer-science

:mortar_board: Path to a free self-taught education in Computer Science!

cosine_neutral_loss

davissml

deep-molecular-massspec

Mass Spectrometry for Small Molecules using Deep Learning

deepdta

dftd4

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction

dgl-lifesci

Python package for graph neural networks in chemistry and biology

dlkcat

Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstruction

ei_spectra_predictions

This repository contains the workflow and supporting information for "Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals".

eici

exmd

glycandiafinder

graphvae_approx

Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation

hugo-blog-theme

infomax-fingerprint

300 bit Infomax fingerprint from SMILEs code.

libgen_stable

stable version of libgen

map4

The MinHashed Atom Pair fingerprint of radius 2

massformer

Tandem Mass Spectrum Prediction with Graph Transformers

massspectra

mcmurchie-davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

md2st

metabolite databases to standardized tautomers

ms-interactive-viz

Customizable and informative mass spectra with Bokeh

ms2class

ms2deepscore

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

msentropy

Spectral entropy for mass spectrometry data.