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 last year
• tsudalab / FL_ChemTS
  molecule design for fluorescence
  ☆12Updated 3 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 9 months ago
• ciankingston / mordred_descriptors
  ☆11Updated 3 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 7 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 7 years ago
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆16Updated 5 months ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 years ago
• Abdelazim-Abdelgawwad / easyPARM
  easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…
  ☆15Updated last week
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆18Updated last month
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 5 months ago
• DPotoyan / Statmech4ChemBio
  Statistical Mechanics for Chemistry and Biology
  ☆12Updated last week
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• raghurama123 / Comp_PhysChem_Basic
  A mini-course offered to Undergrad chemistry students
  ☆21Updated 3 years ago
• qcscine / swoose
  ☆14Updated 8 months 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
• choderalab / pinot
  Probabilistic Inference for NOvel Therapeutics
  ☆15Updated 3 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago
• qchemsoftware / teaching
  Quantum Chemistry Teaching Labs and Exercises
  ☆10Updated 2 years ago
• csms-ethz / CombiFF
  CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
  ☆16Updated 2 years ago
• Edinburgh-Chemistry-Teaching / Data-driven-chemistry
  ☆27Updated last year
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆25Updated last year
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago