Shunyang2018's repositories

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QCEIMS-analysis

python codes to analyse results generated by QCEIMS

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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.

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canopus_treemap

CANOPUS visualization for Jupyter notebook

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dgl-lifesci

Python package for graph neural networks in chemistry and biology

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DLKcat

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

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Infomax-fingerprint

300 bit Infomax fingerprint from SMILEs code.

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Libgen_stable

stable version of libgen

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ms2deepscore

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

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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."

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PlotMS

Plot program for QCxMS spectrum plotting

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publication_fingerprint

Contains code for "“Comparative analysis of molecular fingerprint generation methods in drug synergy and sensitivity prediction"

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pymzML

pymzML - an interface between Python and mzML Mass spectrometry Files

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PYSEQM

an interface to semi-empirical quantum chemistry methods implemented with pytorch

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QCxMSi

Quantum mechanic mass spectrometry calculation program

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rxn_yields

Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).

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sirius

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

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Sitblite

Light-weight tight-binding framework

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SpectralVisualization

A small tools to plot spectra.

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starter-hugo-portfolio-theme-1

Easily create your own portfolio website with Hugo.

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