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…
  ☆23Updated 2 years ago
• WJmodels / CMGNet
  ☆12Updated 3 years ago
• chemprop / chemprop_benchmark
  Chemprop benchmarking scripts and data for v1
  ☆27Updated last year
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• AstraZeneca / hsqc_structure_elucidation
  Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …
  ☆15Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated last year
• wangzhehyd / fastsmcg
  Data and code required to reach the main conclusions of the fastsmcg paper
  ☆10Updated last year
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• Degiacomi-Lab / biobox
  a toolbox for the manipulation, modelling and analysis of molecular structures
  ☆27Updated 10 months ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆42Updated last year
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 3 years ago
• PNNL-CompBio / ML_UVvisModels
  ☆13Updated last year
• csms-ethz / CombiFF
  CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
  ☆17Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• fhvermei / SolProp_ML
  ☆21Updated 2 years ago
• dkoes / conformer_analysis
  ☆17Updated 2 years ago
• qcxms / QCxMS
  Quantum mechanic mass spectrometry calculation program
  ☆47Updated 3 weeks ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 3 years ago
• croningp / reaction_learning
  ☆19Updated 6 years ago
• tuffery / Frog2
  2D/3D generation for small compounds
  ☆33Updated 5 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 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…
  ☆11Updated 3 months ago
• floWneffetS / tutorial_dcTMD
  Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
  ☆10Updated last year
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆64Updated 11 months ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆32Updated 2 years ago