Source code of MOLLEO
☆53Jul 8, 2025Updated 8 months ago
Alternatives and similar repositories for MOLLEO
Users that are interested in MOLLEO are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆45Jun 21, 2024Updated last year
- ☆16Jan 26, 2024Updated 2 years ago
- Webserver & command-line tool for search of APO (unbound) protein structures from HOLO (bound) forms and vice versa. http://apoholo.cz☆18Jun 14, 2024Updated last year
- Code fo ICLR2025 paper "A Simple yet Effective DDG Predictor is An Unsupervised Antibody Optimizer and Explainer"☆22Jul 18, 2025Updated 8 months ago
- substructure search in large combinatorial spaces using openchemlib☆23Mar 6, 2026Updated 2 weeks ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆35Mar 20, 2026Updated last week
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆41Apr 2, 2025Updated 11 months ago
- Disordered protein ensemble prediction☆13Feb 19, 2026Updated last month
- ChemPile project☆19Jul 31, 2025Updated 7 months ago
- Resources for Generalisable Protein Complex Prediction☆19Oct 16, 2024Updated last year
- ☆45Nov 20, 2025Updated 4 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆15Apr 30, 2025Updated 10 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆32Oct 23, 2025Updated 5 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Jun 15, 2019Updated 6 years ago
- Convergent motifs for binding sites☆26Dec 8, 2022Updated 3 years ago
- Flow Matching for Electron Redistribution☆135Jan 23, 2026Updated 2 months ago
- ☆41Mar 26, 2025Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆30Apr 2, 2025Updated 11 months ago
- ☆41Apr 10, 2025Updated 11 months ago
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆30Jan 23, 2025Updated last year
- ☆16Sep 30, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆22Jul 25, 2024Updated last year
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆27Jun 9, 2025Updated 9 months ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Sep 15, 2022Updated 3 years ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆41Oct 20, 2022Updated 3 years ago
- ☆65Jul 13, 2025Updated 8 months ago
- Generative Pre-Training from Molecules☆23Apr 22, 2023Updated 2 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆155Oct 1, 2024Updated last year
- Token-Mol 1.0:tokenized drug design with large language model☆61Dec 9, 2025Updated 3 months ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- few-shot compound activity regression☆13Aug 19, 2024Updated last year
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32May 17, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 6 months ago
- Aligned Diffusion Schroedinger Bridges (UAI 2023)☆13Sep 18, 2025Updated 6 months ago
- RetroDFM-R: Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement Learning☆20Nov 22, 2025Updated 4 months ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆20Sep 28, 2024Updated last year