aspuru-guzik-group / selfiesLinks
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
☆804Updated 5 months ago
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☆488Updated last year
- a molecular descriptor calculator☆445Updated last year
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆539Updated 2 years ago
- Molecular Processing Made Easy.☆515Updated last year
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆475Updated last year
- ☆396Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆935Updated last year
- ☆363Updated 5 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆604Updated last week
- A tool for retrosynthetic planning☆734Updated 4 months ago
- Graph neural networks for molecular design.☆377Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆527Updated 8 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆926Updated this week
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆338Updated 3 months ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆326Updated 4 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆670Updated 9 months ago
- A deep learning framework for molecular docking☆793Updated last week
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆412Updated 3 years ago
- Practical Cheminformatics Tutorials☆1,110Updated 3 weeks ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆448Updated 2 weeks ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆345Updated 2 years ago
- Explainer for black box models that predict molecule properties☆341Updated 6 months ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆702Updated last year
- Training neural network potentials☆447Updated 2 months ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆885Updated last week
- A Euclidean diffusion model for structure-based drug design.☆470Updated 4 months ago
- Repository for MolFormer☆359Updated last month
- ATOM3D: tasks on molecules in three dimensions☆314Updated 2 years ago
- PDBFixer fixes problems in PDB files☆598Updated 2 weeks ago