Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
☆19Jul 6, 2023Updated 2 years ago
Alternatives and similar repositories for lsfml
Users that are interested in lsfml are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆13Jul 5, 2023Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆34Mar 24, 2025Updated last year
- Simple User-Friendly Reaction Format☆19Oct 22, 2024Updated last year
- ☆10Jul 30, 2024Updated last year
- ☆17Sep 4, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- De novo drug design with deep interactome learning☆41Mar 20, 2026Updated last month
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- ☆48Oct 8, 2020Updated 5 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- An OOP approach to the classic snake game :)☆12Dec 10, 2024Updated last year
- ☆13Nov 10, 2025Updated 5 months ago
- ☆17Feb 13, 2023Updated 3 years ago
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆17Aug 14, 2024Updated last year
- Exploring QSAR Models for Activity-Cliff Prediction☆23May 17, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆12Aug 28, 2023Updated 2 years ago
- ☆15Apr 14, 2023Updated 3 years ago
- Code used to mine surfaces.☆30Feb 23, 2025Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆18Aug 4, 2025Updated 8 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- ☆33Mar 11, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Multiple Optimized Specialists for AI-Driven Chemical Predictions☆91Feb 3, 2026Updated 2 months ago
- TFN layers built using Tensorflow 2☆15Jul 15, 2021Updated 4 years ago
- ☆15Apr 30, 2025Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Transformer language model (GPT-2) with sentencepiece tokenizer☆10Oct 15, 2019Updated 6 years ago
- ☆36Jun 30, 2024Updated last year
- Utilities to manipulate variants and type descriptors☆16Mar 21, 2024Updated 2 years ago
- ☆13Jun 7, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- HyperPCM: Robust task-conditioned modeling of drug-target interactions☆38Oct 1, 2024Updated last year
- Precise reaction atom-to-atom mapping with LocalMapper☆47Jan 27, 2026Updated 3 months ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆28Feb 25, 2026Updated 2 months ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- energetic sorting of conformer rotamer ensembles☆10Sep 12, 2022Updated 3 years ago
- Robochem version 1.0☆18Jun 6, 2024Updated last year
- Course materials for "Sequencing Legal DNA: NLP for Law and Political Economy", to be taught at ETH February-May 2020☆15Aug 18, 2021Updated 4 years ago