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PyFingerprint
Python tool for generate fingerprints of a moleculeDeepEI
Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networksDeepMASS
A known-to-unknown metabolite identification workflowseq_encode
Convert SMILES (chemical structure) to one-hot matrix.ProSAP
ProSAP: A GUI Software Tool for Statistical Analysis and Assessment in Thermal Shift AssayTarMet
An R package and Shiny App for MS-Based Targeted Metabolic AnalysesPyCFMID
This package is a python warpper for CFM-IDKPIC2
KPIC2: An Effective Framework for Mass Spectrometry-Based Metabolomics Using Pure Ion ChromatogramsAutoMS
Deep Denoising Autoencoder-assisted Continuous Scoring of Peak Quality in High-Resolution LC−MS Datapycdk
A Python wrapper for the CDKCTSgetPy
Python interface to Chemical Translation Service (CTS)MAPS-iTSA
Matrix-Augmented Pooling Strategy for High-Throughput Target Deconvolution Reveals Cell Type Off-targets and ResponsesPeakQuality
CFM_ID_pywrapper
This is a python wrapper for CFM-IDSunloginClient-for-Ubuntu-20.04
DeepMASS2_GUI
DeepMASS2 is a cross-platform GUI software tool, which enables deep-learning based metabolite annotation via semantic similarity analysis of mass spectral language.CFM-DIA
CorrNet
An implement CorrNet with keras and tensorflowAutoMS2
AutoMS is an open-source software Python library for LC-MS data management and analyses.MetFID
MetFID2.0: 1D Conlolutional Neural Network-based compound fingerprint prediction for metabolite annotationMetStats
Statistical methods for metabolomicsChemocoder
deblank
This is a GUI for removing baseline ions from samples based on the blank sampeDIA_Papers
All_CASMI
DeepMASS2_Data_Processing
ProSAP_Page
GNN_CCS
pyiq
A python package to estimate relative protein abundances from ion quantification in DIA-MS-based proteomicsChemReactionClassification
Support information of "Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity"Love Open Source and this site? Check out how you can help us