volkamerlab / maxsmiLinks
maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
☆31Updated last year
Alternatives and similar repositories for maxsmi
Users that are interested in maxsmi are comparing it to the libraries listed below
Sorting:
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆66Updated last month
- pythonic interface to virtual screening software☆87Updated 2 years ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- ☆73Updated 2 years ago
- ☆45Updated 4 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- ☆56Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆44Updated 4 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆64Updated 5 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆53Updated 2 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- ☆24Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Integrated physics-based and ligand-based modeling.☆62Updated 3 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- ☆30Updated 2 years ago
- The official repository of Uni-pKa☆60Updated 2 months ago
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆19Updated 9 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆67Updated this week
- ☆28Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- ☆33Updated last month
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago