spacemanidol / Image2Smiles
Given an image of a molecule create a smiles or mol represenatation.
☆23Updated 3 years ago
Alternatives and similar repositories for Image2Smiles:
Users that are interested in Image2Smiles are comparing it to the libraries listed below
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated this week
- Prediction molecular structure from NMR spectra☆26Updated 10 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆24Updated 6 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 9 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- ☆29Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 9 months ago
- Automated Transition States Builder☆11Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- A Molecular Stereostructure Descriptor based on Spherical Projection☆12Updated 10 months ago
- Standalone charge assignment from Espaloma framework.☆38Updated 6 months ago
- ☆26Updated this week
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆21Updated 2 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 8 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- ☆26Updated last year
- ☆9Updated 4 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆26Updated 6 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆30Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 5 months ago
- AIMNet-NSE model☆42Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆10Updated 3 months ago