Alternatives and similar repositories for UGM_2019

Users that are interested in UGM_2019 are comparing it to the libraries listed below

• iwatobipen / chemo_info
  ☆31Updated 7 months ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆27Updated 4 years ago
• rdkit / AutomatedSeriesClassification
  ☆23Updated 4 years ago
• UnixJunkie / smi2sdf3d
  3D diverse conformers generation using rdkit
  ☆23Updated 3 years ago
• czodrowskilab / Multiprotic-pKa-Processing
  ☆14Updated 3 years ago
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated 2 years ago
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• iwatobipen / rdkit_pains
  pains filter using rdktit
  ☆11Updated 10 years ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆52Updated 4 years ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 7 years ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆19Updated 4 years ago
• lich-uct / molpher-lib
  C++/Python Library for Systematic Chemical Space Exploration
  ☆20Updated 3 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 4 years ago
• MarcusOlivecrona / MolExplorer
  A lightweight visualization tool for molecules and their properties
  ☆15Updated 8 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last month
• jrwnter / gruenifai
  Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space
  ☆30Updated 2 years ago
• josejimenezluna / molgrad
  Supporting code for doi 10.1021/acs.jcim.0c01344
  ☆23Updated 3 years ago
• jku-vds-lab / cime
  cime public repository
  ☆32Updated 2 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 7 years ago
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆38Updated 4 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• bayer-science-for-a-better-life / neuraldecipher
  Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…
  ☆26Updated 5 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆46Updated last year
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆21Updated 4 years ago
• rdkit / PREFER
  ☆29Updated 2 years ago
• chembience / chembience
  A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
  ☆46Updated 5 months ago