spacemanidol / Image2Smiles
Given an image of a molecule create a smiles or mol represenatation.
☆24Updated 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.☆18Updated 3 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last month
- Generate images of molecules and their properties for use in presentations and reports☆44Updated 2 years ago
- AIMNet-NSE model☆42Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆26Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆38Updated 11 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆22Updated 2 months ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆43Updated 3 years ago
- Synthesis generative model☆39Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- A Python package for data-mining the QM9 dataset☆16Updated 2 weeks ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆48Updated 2 months ago
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 11 months ago
- ☆26Updated last week
- ☆13Updated 5 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated last week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 3 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆27Updated last week
- ☆26Updated 9 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated last week
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆11Updated last month