Alternatives and similar repositories for dimorphite_dl

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

• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 4 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• RPirie96 / RGMolSA
  ☆34Updated last year
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated 7 months ago
• Shualdon / QupKake
  ☆31Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆44Updated 3 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆42Updated 9 months ago
• 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.
  ☆50Updated 3 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆29Updated last month
• samplchallenges / SAMPL9
  ☆29Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆44Updated 4 years ago
• whoyouwith91 / solvation_energy_prediction
  This repo contains the codes to run solvation free energy prediction.
  ☆10Updated 3 years ago
• healx / lig3dlens
  ☆54Updated 4 months ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆37Updated 3 weeks ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆40Updated last year
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• prescient-design / StrainRelief
  ☆17Updated 2 weeks ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆52Updated 9 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 3 months ago
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆48Updated 2 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• mqcomplab / MultipleComparisons
  ☆34Updated 3 years ago
• i-TripleD / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆16Updated last year