Alternatives and similar repositories for dimorphite_dl:

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

• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆38Updated 3 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆72Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆55Updated 3 weeks ago
• Gervasiolab / OpenBPMD
  ☆54Updated last year
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆40Updated 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.
  ☆45Updated 2 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆61Updated last week
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆42Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• molecularinformatics / roshambo
  ☆70Updated 4 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆55Updated last year
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 6 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆109Updated last month
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated 3 weeks ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆18Updated last month
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆23Updated last year
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆47Updated 8 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆36Updated this week
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆25Updated last month
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆103Updated 7 months ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆54Updated 2 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆37Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆71Updated last week
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated this week
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆58Updated last month
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago