Xundrug / MolGpKaLinks
The graph-convolutional neural network for pka prediction
☆88Updated last year
Alternatives and similar repositories for MolGpKa
Users that are interested in MolGpKa are comparing it to the libraries listed below
Sorting:
- ☆76Updated 2 years ago
- The official repository of Uni-pKa☆79Updated 6 months ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- pythonic interface to virtual screening software☆90Updated last month
- ☆58Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Thompson Sampling☆76Updated 4 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- 3D pharmacophore signatures and fingerprints☆108Updated 4 months ago
- ☆95Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆64Updated 2 years ago
- Conformer Multi-Instance Machine Learning☆59Updated this week
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 9 months ago
- ☆47Updated 4 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆47Updated last month
- ☆31Updated 3 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- The public versio☆64Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆71Updated 4 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- rdkit scripts making life easier☆73Updated this week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated last month
- ☆55Updated last year
- Kinase-focused fragment library☆66Updated last week
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago