aalto-ics-kepaco/fingerid

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Language MAXScript
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Apache License 2.0
Created over 10 years ago
Updated over 8 years ago

aalto-ics-kepaco/fingerid

aalto-ics-kepaco

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Molecular fingerprint prediction from MS/MS

fswatch-rsync

Watches and synchronizes a local folder with a remote folder via another server over ssh

comboFM

Machine learning framework for predicting the responses of drug combinations in pre-clinical studies, such as those based on cell lines or patient-derived cells.

cca-tutorial

Worked examples

gradKCCA

Implementations of gradKCCA

metaCCA-matlab

pairwiseMKL

pairwiseMKL package

msms_rt_score_integration

Code, Data and Results of the publication: "Probabilistic Framework for Integration of Tandem-Mass Spectrum and Retention Time Information in Small Molecule Identification" by Bach et al. 2020

msms_rt_ssvm

Implementation of the LC-MS²Struct model published in the manuscript "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" by Bach et al.

GO-LTR-prediction

Protein function prediction through latent tensor reconstruction

scca-hsic

MATLAB implementation of SCCA-HSIC

retention_order_prediction

Code, Data and Results of the publication: "Liquid-Chromatography Retention Order Prediction for Metabolite Identification" by Bach et al. 2018

PPIprediction-w-IOKR-MKL

lcms2struct_exp

Scripts to run the experiments and analysis for the publication "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" by Bach et al.

Jupyter Notebook

PMFA

Principal Metabolic Flux Mode Analysis

primal_dual_scca

Implementation of the Primal-Dual Sparse Canonical Correlation Analysis

softALIGNF

ALIGNF+ (soft ALIGNF) python implementation.

molecular_classification

Structured output learning method for multilabel molecular activity classification problem.

L2RTA

http://hongyusu.github.io/L2RTA/

MKC

Multi-view Kernel Completion

comboKR

comboKR for predicting drug combination response surfaces

ComboLTR