Alternatives and similar repositories for mamba:

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

• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆18Updated 5 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆37Updated 11 months ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆34Updated 3 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆26Updated 2 years ago
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆46Updated 3 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• alexamist / make_resp
  Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …
  ☆8Updated 5 years ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆42Updated 9 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated 2 weeks ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆43Updated 3 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆19Updated 6 months ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 7 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆67Updated 2 weeks ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 3 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 2 years ago
• czodrowskilab / 5minfame
  ☆36Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆43Updated 2 months ago
• whitead / synspace
  Synthesis generative model
  ☆37Updated last year
• iribirii / smiles2svg
  ☆25Updated last year
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆26Updated last month
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆52Updated 10 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated last month
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago