Alternatives and similar repositories for Image2Smiles

Users that are interested in Image2Smiles are comparing it to the libraries listed below

• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 months ago
• kienerj / molecule-slide-generator
  Generate images of molecules and their properties for use in presentations and reports
  ☆44Updated 3 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆37Updated last year
• licheng-xu-echo / SPMS
  A Molecular Stereostructure Descriptor based on Spherical Projection
  ☆13Updated 2 months ago
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆23Updated 3 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆19Updated 3 years ago
• PodewitzLab / PyConSolv
  ☆27Updated 7 months ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 7 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆52Updated 9 months ago
• NatLabRockies / alfabet
  Machine learning predictions of bond dissociation energy
  ☆67Updated last year
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆32Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 4 years ago
• arwalkerlab / AutoParams
  ☆28Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆46Updated 4 months ago
• coleygroup / QM-augmented_GNN
  ☆21Updated 3 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 7 months ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• SqrtNegInf / SMARTS
  SMARTS: 'regular expressions' for chemical structures
  ☆21Updated 7 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆39Updated 4 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆32Updated last year
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆21Updated 4 years ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 3 years ago