⛰️ PrexSyn: Efficient and Programmable Exploration of Synthesizable Chemical Space
☆41Mar 1, 2026Updated this week
Alternatives and similar repositories for prexsyn
Users that are interested in prexsyn are comparing it to the libraries listed below
Sorting:
- Adaptive string method implementation in AmberTools23 and Amber22☆14Jan 7, 2025Updated last year
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆30Feb 9, 2026Updated 3 weeks ago
- ☆53Feb 25, 2026Updated last week
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Jan 29, 2026Updated last month
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Oct 16, 2023Updated 2 years ago
- ☆25Mar 11, 2022Updated 3 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆27Jul 2, 2024Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- A Multi-Task Generative model for Structure-Based Drug Design☆60Updated this week
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆67Jul 20, 2025Updated 7 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆126Sep 3, 2025Updated 6 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 9 months ago
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆29Sep 30, 2025Updated 5 months ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- Molecular Out-Of-Distribution☆39Apr 16, 2025Updated 10 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Dec 2, 2024Updated last year
- Official implementation of "Learning the language of protein structures"☆41Jun 20, 2025Updated 8 months ago
- Learning materials for the 3000788 Introduction to Computational Molecular Biology course☆23Nov 19, 2025Updated 3 months ago
- This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics an…☆12Nov 22, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Synthetic Accessibility via Fragment Assembly Generation☆19Feb 1, 2026Updated last month
- ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…☆78Jan 11, 2026Updated last month
- Accurate ADMET Prediction with XGBoost☆40Mar 25, 2023Updated 2 years ago
- sailVina用于Linux的反向对接脚本☆10Feb 14, 2021Updated 5 years ago
- A code base for the third place solution of Ego-Exo4D bodypose challenge for CVPR2024 workshop☆12Jun 16, 2024Updated last year
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆10Oct 2, 2025Updated 5 months ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- The files used for the introductory python for chemistry worshop☆10Sep 23, 2023Updated 2 years ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆32Jan 22, 2026Updated last month
- ☆57Feb 17, 2026Updated 2 weeks ago
- The Polaris datasets and benchmarks recipes☆12May 26, 2025Updated 9 months ago
- ☆11Aug 3, 2023Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆26Dec 5, 2025Updated 2 months ago
- A python script for PyMol to make protein-ligand interaction images.☆18Apr 1, 2025Updated 11 months ago
- Open Accelerated Discovery Toolkit☆13Aug 29, 2025Updated 6 months ago
- ☆13Apr 15, 2024Updated last year
- This Network-graph based literature review tool uses the open-source version of Neo4j with Jupyter Notebooks written in Python to import …☆14Oct 30, 2023Updated 2 years ago