chuiyang / atom-based_uncertainty_model

Related projects ⓘ

Alternatives and complementary repositories for atom-based_uncertainty_model

• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 6 months ago
• molML / traversing_chem_space
  ☆17Updated 3 months ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features
  ☆15Updated 5 months ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆23Updated last month
• rdkit / AutomatedSeriesClassification
  ☆22Updated 3 years ago
• mqcomplab / MultipleComparisons
  ☆33Updated 2 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆15Updated 2 years ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆10Updated 2 years ago
• MobleyLab / alchemical-setup
  ☆15Updated 7 years ago
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆22Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆24Updated 6 months ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆21Updated 5 months ago
• NoahHenrikKleinschmidt / buildamol
  A fragment-based molecular assembly toolkit
  ☆22Updated this week
• arwalkerlab / AutoParams
  ☆26Updated 10 months ago
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆42Updated last year
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated 11 months ago
• f-rianjongdee / bbSelect
  ☆12Updated 6 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 9 months ago
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆19Updated 2 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆34Updated last year