volkamerlab / maxsmiLinks
maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
☆34Updated last year
Alternatives and similar repositories for maxsmi
Users that are interested in maxsmi are comparing it to the libraries listed below
Sorting:
- ☆76Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆29Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆23Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- Python for chemoinformatics☆52Updated 6 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- ☆47Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Updated 8 months ago
- ☆26Updated last year
- ☆40Updated 5 years ago
- ☆26Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- Machine learning accelerated docking screens☆67Updated 10 months ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last week
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆71Updated 9 months ago
- ☆28Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Practical Cheminformatics Blog Posts☆67Updated last week
- ☆24Updated last week