gomesgroup / simgLinks
Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs
☆31Updated 3 months ago
Alternatives and similar repositories for simg
Users that are interested in simg are comparing it to the libraries listed below
Sorting:
- The official repository of Uni-pKa☆86Updated 8 months ago
- ☆77Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last week
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Diffusion-based molecule conformer generation☆45Updated last year
- ☆59Updated 2 years ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆46Updated last month
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆28Updated 2 years ago
- Mordred port in cpp☆50Updated 9 months ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 9 months ago
- The public versio☆73Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Molecular Library Toolbox☆62Updated 2 months ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- ☆65Updated 4 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- ☆17Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- ☆62Updated 8 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago
- ☆47Updated 5 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 7 months ago
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆30Updated 3 weeks ago