aspuru-guzik-group / selfiesLinks
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
☆758Updated last month
Alternatives and similar repositories for selfies
Users that are interested in selfies are comparing it to the libraries listed below
Sorting:
- Benchmarks for generative chemistry☆458Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆314Updated 2 weeks ago
- Molecular Processing Made Easy.☆497Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆500Updated last week
- ☆355Updated 3 weeks ago
- Explainer for black box models that predict molecule properties☆333Updated last month
- Graph neural networks for molecular design.☆372Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆510Updated 4 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆643Updated 5 months ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆450Updated 7 months ago
- ☆378Updated 3 years ago
- a molecular descriptor calculator☆410Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆421Updated this week
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆523Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆896Updated 11 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆877Updated this week
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆403Updated 2 years ago
- A deep learning framework for molecular docking☆731Updated this week
- Training neural network potentials☆413Updated last week
- A tool for retrosynthetic planning☆678Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆259Updated 7 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- PDBFixer fixes problems in PDB files☆548Updated 3 months ago
- Repository for MolFormer☆317Updated last month
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆548Updated last month
- Python wrapper for the IBM RXN for Chemistry API☆203Updated last year
- A Euclidean diffusion model for structure-based drug design.☆428Updated 3 months ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆321Updated 4 years ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆306Updated last month
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆268Updated 2 years ago