timvdm / Smiley

Related projects ⓘ

Alternatives and complementary repositories for Smiley

• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆26Updated last year
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆27Updated 4 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆19Updated 3 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆39Updated 2 years ago
• n-yoshikawa / ob-fragment-generation
  ☆12Updated 5 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆20Updated last year
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆31Updated 7 months ago
• openforcefield / openff-benchmark
  Comparison benchmarks between public force fields and Open Force Field Initiative force fields
  ☆10Updated 2 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated this week
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 7 months ago
• hstern2 / amsr
  Another Molecular String Representation
  ☆10Updated 2 months ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 4 years ago
• chemalot / openmm-ani
  ☆13Updated 5 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆29Updated last year
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 3 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆29Updated 2 years ago
• TanemuraKiyoto / AutoGraph
  AutoGraph: autonomous graph based clustering of metabolite conformations
  ☆12Updated 2 years ago
• 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…
  ☆18Updated 4 months ago
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆16Updated 2 years ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆31Updated last month
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆19Updated 8 months ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 7 years ago
• xchem / fragalysis-api
  A python API for fragalysis (fragalysis.diamond.ac.uk)
  ☆11Updated last year
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 5 years ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆23Updated last month
• iwatobipen / rdk_confgen
  ☆20Updated 3 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆28Updated 2 years ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆25Updated last month
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆31Updated 4 years ago
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆16Updated last year