bachi55

massbank2db

Build a local SQLite Database from Massbank.

local_pubchem_db

Build a local SQLite database from the PubChem compound database

rosvm

Retention Order Support Vector Machine (ROSVM)

Metabolomics2021_Poster

cached_lfs_with_gh_actions

cdk

The Chemistry Development Kit

data-science-on-gcp

Source code accompanying book: Data Science on the Google Cloud Platform, Valliappa Lakshmanan, O'Reilly 2017

ECCB2018_presentation

My presentation of our paper "Liquid-chromatography retention order prediction for metabolite identification" at the ECCB 2018 in Athens.

feature-engineering-for-time-series-forecasting

fprinter

GPSig

Bayesian Learning from Sequential Data using Gaussian Processes with Signature Covariances

LPMP

Solving LPs with convergent message passing

lumen

Interactive web application for the exploration, comparision and validation of probability models and its data

MassBank-data

MassBank-statistics

massbank2db_FILES

massbank_for_ML

Massbank records prepared for machine learning.

matchms

Python library for fuzzy comparison of mass spectrum data and other Python objects

modelbase

A SQL-like interface for python and the web to query probabilistic machine learning models and its data.

msp2db

Convert MSP files into a database

nlp-course

Own solutions to exercises for the Udemy course "Machine Learning: Natural Language Processing in Python (V2)".

opengm

A C++ Library for Discrete Graphical Models

rcdkTools

Wrapper functions for the rcdk-library.

rt_prediction_mkl

RtPredTrainingData

This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based metabolomics

slurm2sql

Dump slurm accounting database to sqlite3 database for easy analysis

spec2vec_gnps_data_analysis

Analysis and benchmarking of mass spectra similarity measures using gnps data set.

test_slurm_jop_dependencies

training-data-analyst

Labs and demos for courses for GCP Training (http://cloud.google.com/training).

transferlearning

Everything about Transfer Learning and Domain Adaptation--迁移学习