gmarshall33 / Optical-Chemical-Structure-Recognition
Input- hand-drawn image of molecule... Output- SMILES format molecule name
☆15Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for Optical-Chemical-Structure-Recognition
- Hierarchical template correction for chemical reactions☆14Updated 3 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆25Updated 9 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆26Updated last year
- ☆18Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆19Updated 2 weeks ago
- Python program for modelling and simulating polymers.☆27Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆37Updated 2 weeks ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆11Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆19Updated 6 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆24Updated last year
- Tautomer ratios in solution☆25Updated 3 years ago
- A tutorials suite for BioSimSpace.☆16Updated last week
- Python package for the ASKCOS platform for prediction of chemical reactivity☆16Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆24Updated 4 months ago
- rule-based virtual polymer library generator☆25Updated last month
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- ☆13Updated 10 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- Generate 3D transition state geometries with GNNs☆12Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- ☆17Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- Quick and dirty protonation☆16Updated 2 years ago
- A bayesian retrosynthesis algorithm☆12Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆12Updated 2 years ago
- ☆14Updated last year
- Data and model repository for the ASKCOS application☆14Updated 2 years ago