Alternatives and similar repositories for SigmaCCS

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

• thejonaslab / rassp-public
  Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…
  ☆24Updated 2 years ago
• qcxms / QCxMS
  Quantum mechanic mass spectrometry calculation program
  ☆47Updated last month
• WJmodels / CMGNet
  ☆12Updated 3 years ago
• chemprop / chemprop_benchmark
  Chemprop benchmarking scripts and data for v1
  ☆28Updated last year
• HopkinsLaboratory / Graphormer-IR
  Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…
  ☆11Updated 4 months ago
• tsudalab / FL_ChemTS
  molecule design for fluorescence
  ☆12Updated 3 years ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆42Updated last week
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• grimme-lab / QCxMS2
  Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
  ☆19Updated 2 weeks ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated last year
• whitead / marvis
  VMD Audio/Text control with natural language
  ☆19Updated 4 years ago
• MarklandGroup / NMR2Struct
  NMR structure elucidation
  ☆14Updated 3 months ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• OE-FET / FraGVAE
  Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules
  ☆14Updated 2 years ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆17Updated 2 years ago
• zhengfj1994 / PPGB_MS2
  ☆11Updated 9 months ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated last week
• pnnl / mol_dgnn
  Molecular Dynamic Graph Neural Network
  ☆20Updated 4 years ago
• Ramprasad-Group / polygnn
  polyGNN is a Python library to automate ML model training for polymer informatics.
  ☆46Updated 7 months ago
• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆22Updated 3 weeks ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago
• PNNL-CompBio / ML_UVvisModels
  ☆13Updated last year
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• arhamshah / SolubilityPrediction
  A web based application predicts water solubility of any given chemical compound known or unknown
  ☆13Updated 4 years ago
• Elizachem / SMRT_transfer
  ☆11Updated 3 years ago
• open-reaction-database / ord-interface
  Search/browse interface and APIs for the Open Reaction Database
  ☆22Updated 3 weeks ago
• coleygroup / QM-augmented_GNN
  ☆20Updated 2 years ago
• peterspackman / chmpy
  Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
  ☆24Updated last week