monterosatx / molecular-surface-miningView external linksLinks
Code used to mine surfaces.
☆28Feb 23, 2025Updated 11 months ago
Alternatives and similar repositories for molecular-surface-mining
Users that are interested in molecular-surface-mining are comparing it to the libraries listed below
Sorting:
- Code used in paper for G-loop mining.☆20Feb 23, 2025Updated 11 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- ☆18Jul 14, 2024Updated last year
- ☆17Mar 23, 2021Updated 4 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆40Jul 8, 2023Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Jan 27, 2022Updated 4 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Oct 17, 2025Updated 3 months ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 5 months ago
- ☆41Jan 15, 2026Updated 3 weeks ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆72Nov 23, 2024Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- Tools to train synthesis prediction models☆29May 29, 2024Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated last year
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- ☆11Jan 8, 2024Updated 2 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- ☆13Jul 11, 2023Updated 2 years ago
- A Python tool for creating and downsampling chemical pointclouds.☆12Apr 18, 2025Updated 9 months ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tani…☆14Sep 3, 2025Updated 5 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated last year
- ☆13May 15, 2024Updated last year
- Cluster up to millions of peptide sequences on shared sequence motifs.☆13Oct 1, 2018Updated 7 years ago
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆20Oct 19, 2021Updated 4 years ago
- ☆57Mar 14, 2024Updated last year
- ☆64Mar 11, 2023Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year