molinfo-vienna / CDPKit

Related projects ⓘ

Alternatives and complementary repositories for CDPKit

• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated 10 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆119Updated last week
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆69Updated 3 weeks ago
• molecularinformatics / roshambo
  ☆65Updated 3 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆69Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated 10 months ago
• PatWalters / TS
  Thompson Sampling
  ☆55Updated last week
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆32Updated last month
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆51Updated last month
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆78Updated last month
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆60Updated last month
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 10 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆35Updated 3 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆39Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆53Updated last year
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆43Updated 3 weeks ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆49Updated last week
• DrugBud-Suite / CADD_Vault
  ☆28Updated 2 weeks ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆99Updated 6 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆85Updated last week
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆61Updated this week
• connorcoley / scscore
  ☆93Updated 3 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆33Updated last month
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆64Updated this week
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆66Updated 10 months ago