Alternatives and similar repositories for SP_ML_CC

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

• licheng-xu-echo / SPMS
  A Molecular Stereostructure Descriptor based on Spherical Projection
  ☆13Updated last year
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• NREL / polyID
  ☆16Updated 4 months ago
• RagnarB83 / chemshell-QMMM-protein-setup
  MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…
  ☆23Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated last year
• NREL / m2p
  ☆34Updated 2 months ago
• MDAnalysis / WorkshopHackathon2018
  Materials, issues and things for the 2018 Workshop and Hackathon
  ☆14Updated 2 months ago
• nadinulrich / log_P_prediction
  ☆13Updated 4 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• PodewitzLab / PyConSolv
  ☆25Updated 3 months ago
• mcsorkun / Conformer-Search
  A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
  ☆12Updated 5 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated 2 months ago
• TUHH-TVT / openCOSMO-RS_cpp
  ☆16Updated 6 months ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆21Updated 3 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• paduagroup / tutorial-lmp
  Running a molecular simulation with the polarizable force field in LAMMPS
  ☆20Updated 2 years ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆15Updated 4 years ago
• UWPRG / GROMACS
  Tools, tutorials, and wiki for GROMACS
  ☆20Updated 5 years ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆37Updated last year
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆23Updated 10 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 6 months ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆23Updated last week
• GunnerLab / Stable-MCCE
  Stable version of MCCE.
  ☆10Updated last month
• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆24Updated 7 months ago
• kolmank / interfaceff2gro
  A python script to prepare GROMACS input files using INTERFACE forcefield
  ☆24Updated 3 years ago
• invemichele / opes
  Rethinking Metadynamics: From Bias Potentials to Probability Distributions
  ☆13Updated 2 years ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆40Updated last year