Alternatives and similar repositories for Conformer-Geometry:

Users that are interested in Conformer-Geometry are comparing it to the libraries listed below

• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• coleygroup / QM-augmented_GNN
  ☆18Updated 2 years ago
• nadinulrich / log_P_prediction
  ☆11Updated 3 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆32Updated 2 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• MolecularAI / reaction-graph-link-prediction
  ☆12Updated 4 months ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆20Updated 11 months ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 4 months ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated 10 months ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆13Updated 2 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 4 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆22Updated last year
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated last year
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆16Updated last month
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆21Updated 2 months ago
• LindeSchoenmaker / SMILES-corrector
  ☆25Updated 9 months ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated this week
• Jonas-Verhellen / MolecularGraphPareto
  ☆13Updated last year
• ZimmermanGroup / ActiveTransfer
  ☆14Updated 2 years ago
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆15Updated 3 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆24Updated 9 months ago
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 5 months ago
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 4 years ago
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• accsc / GAsol
  Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
  ☆11Updated 7 years ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago