Alternatives and similar repositories for PyCFMID

Users that are interested in PyCFMID are comparing it to the libraries listed below

• Elizachem / SMRT_transfer
  ☆11Updated 3 years ago
• hcji / DeepEI
  Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks
  ☆36Updated last year
• MarklandGroup / NMR2Struct
  NMR structure elucidation
  ☆18Updated 7 months ago
• thejonaslab / rassp-public
  Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…
  ☆25Updated 2 years ago
• WJmodels / CMGNet
  ☆12Updated 3 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• woshixuhao / ML-Prediction-for-Rf-values
  ML Prediction for Rf values
  ☆11Updated 3 years ago
• KavrakiLab / Spec2Mol
  ☆28Updated 2 years ago
• sebotic / cdk_pywrapper
  A Python wrapper for the Chemistry Development Kit (CDK)
  ☆38Updated 4 months ago
• XiminHu / mass-suite
  ☆29Updated last year
• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆22Updated last month
• Qiong-Yang / GNN-RT
  ☆15Updated 4 years ago
• murphy17 / graff-ms
  Efficiently predicting high resolution mass spectra with graph neural networks
  ☆32Updated 2 years ago
• JosieHong / 3DMolMS
  [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations
  ☆23Updated 3 months ago
• FelixBaensch / MORTAR
  MOlecule fRagmenTAtion fRamework
  ☆27Updated this week
• gfm-collab / chemprop-IR
  ☆29Updated 4 years ago
• zhengfj1994 / PPGB_MS2
  ☆11Updated last year
• pnnl / darkchem
  ☆33Updated last year
• moltools / CineMol
  Direct-to-SVG small molecule drawer.
  ☆31Updated 11 months ago
• merlin-ms / awesome-mass-spectral-libraries
  ☆22Updated 4 months ago
• AlzbetaTuerkova / Drug-Repurposing-in-KNIME
  An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data
  ☆15Updated 5 years ago
• akensert / GCN-retention-time-predictions
  Implementation of graph convolutional networks to predict chromatographic retention times.
  ☆15Updated 4 years ago
• zguo235 / bayesian_retro
  A bayesian retrosynthesis algorithm
  ☆14Updated 5 years ago
• HopkinsLaboratory / Graphormer-IR
  Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…
  ☆13Updated 8 months ago
• Ananikov-Lab / medusa
  The code for the article "Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning"
  ☆29Updated 11 months ago
• TieuLongPhan / SynTemp
  Graph based Reaction Template Extraction
  ☆34Updated 6 months ago
• TieuLongPhan / SynKit
  Toolkit for synthesis planning
  ☆35Updated last month
• yliuhz / PMAW
  Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"
  ☆10Updated 3 years ago
• PHOENIXcenter / deeprtalign
  a deep learning-based retention time alignment tool for large cohort LC-MS data analysis
  ☆15Updated 2 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆24Updated 4 months ago