Alternatives and similar repositories for paramagpy:

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

• lukasturcani / vabene
  Make valid molecular graphs!
  ☆22Updated 10 months ago
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 7 years ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆16Updated 2 years ago
• tsudalab / FL_ChemTS
  molecule design for fluorescence
  ☆11Updated 3 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆19Updated 5 months ago
• ciankingston / mordred_descriptors
  ☆11Updated 3 years ago
• ZhangGroup-MITChemistry / MOFF
  Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…
  ☆9Updated 2 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 years ago
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated last year
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 3 years ago
• choderalab / pinot
  Probabilistic Inference for NOvel Therapeutics
  ☆15Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆18Updated last year
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated last year
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆16Updated last month
• DPotoyan / Statmech4ChemBio
  Statistical Mechanics for Chemistry and Biology
  ☆12Updated 8 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated last week
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆10Updated 4 years ago
• gpantel / MD_methods-and-analysis
  Repository for MD methods and analysis from submitted or published work
  ☆18Updated last year
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 3 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 9 months ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 3 years ago
• qcscine / swoose
  ☆12Updated 4 months ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆15Updated 7 months ago
• csms-ethz / CombiFF
  CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
  ☆16Updated 2 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated 9 months ago
• RMeli / irc
  Transfrormation between Cartesian coordinates and redundant internal coordinates
  ☆22Updated 2 years ago