Code used to mine surfaces.
☆34Feb 23, 2025Updated last year
Alternatives and similar repositories for molecular-surface-mining
Users that are interested in molecular-surface-mining are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code used in paper for G-loop mining.☆24Feb 23, 2025Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Feb 27, 2022Updated 4 years ago
- ☆40Jan 19, 2026Updated 5 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆24Jul 14, 2024Updated last year
- 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…☆17Sep 3, 2025Updated 10 months ago
- ☆42Jul 8, 2023Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆60Mar 30, 2026Updated 3 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆17Mar 23, 2021Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆17Sep 13, 2025Updated 9 months ago
- ☆55Jan 15, 2026Updated 5 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆18Sep 30, 2025Updated 9 months ago
- ☆29Mar 16, 2023Updated 3 years ago
- ☆26Aug 18, 2025Updated 10 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆174Jun 25, 2026Updated last week
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated 2 years ago
- ☆13Jul 11, 2023Updated 2 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- ☆12Jan 8, 2024Updated 2 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆13Oct 9, 2024Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆23Oct 2, 2024Updated last year
- ☆38Jan 8, 2021Updated 5 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆45Apr 4, 2023Updated 3 years ago
- ☆16Dec 24, 2016Updated 9 years ago
- ☆17Feb 13, 2023Updated 3 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆78Nov 23, 2024Updated last year
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data☆19Aug 8, 2023Updated 2 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- DNA Encoded Library Data Analysis toolkit for DEL data analysis☆10Jun 12, 2025Updated last year
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 3 years ago