Alternatives and similar repositories for smi2sdf3d

Users that are interested in smi2sdf3d are comparing it to the libraries listed below

• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 7 years ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆24Updated 7 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• lhm30 / PIDGINv2
  PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
  ☆31Updated 6 years ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆27Updated 4 years ago
• totient-bio / deldenoiser
  Remove effects of truncated side-products from read count data of a DNA-encoded library.
  ☆28Updated 5 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• iwatobipen / chemo_info
  ☆31Updated 5 months ago
• iwatobipen / rdkit_pains
  pains filter using rdktit
  ☆11Updated 10 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 5 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• Laboratoire-de-Chemoinformatique / RDTool
  Optimized version of the Reaction Decoder Tool (RDTool)
  ☆18Updated 5 years ago
• bayer-science-for-a-better-life / pKAI
  pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
  ☆29Updated 4 years ago
• carlesperez94 / frag_pele
  FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …
  ☆37Updated 4 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆17Updated 12 years ago
• Novartis / pQSAR
  Massively multitask stacked model for predicting activity of thousands of biological assays
  ☆34Updated 4 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated 2 years ago
• otayfuroglu / deepQM
  ☆28Updated 5 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 9 months ago
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆34Updated 2 years ago
• CBDD / pyMDmix
  ☆13Updated 3 months ago
• chengwang88 / deltavina
  DeltaVina scoring function
  ☆42Updated 8 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆50Updated 5 months ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆15Updated 11 months ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆30Updated last year
• ncats / herg-ml
  ☆17Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• healx / lig3dlens
  ☆55Updated last week