MolecularAI / pysmilesutilsLinks
Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
☆83Updated last year
Alternatives and similar repositories for pysmilesutils
Users that are interested in pysmilesutils are comparing it to the libraries listed below
Sorting:
- pythonic interface to virtual screening software☆91Updated 4 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- ☆94Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆110Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆77Updated 7 months ago
- ☆76Updated 3 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- ☆99Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 10 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- graph generative model for molecule☆40Updated 6 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆77Updated 2 years ago
- ☆62Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- ☆29Updated 2 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆54Updated 3 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- ☆73Updated 2 years ago
- Refined and extended version of ChemTS☆120Updated 4 months ago
- Practical Cheminformatics Blog Posts☆67Updated last week