Molecular Property Prediction using GP with a SOAP kernel
☆22Nov 16, 2020Updated 5 years ago
Alternatives and similar repositories for soapgp
Users that are interested in soapgp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- A deep reinforcement learning library for conformer generation.☆21Apr 15, 2024Updated 2 years ago
- ☆14Jan 11, 2022Updated 4 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 5 years ago
- Probabilistic Multi-Parameter Optimization (pMPO)☆17Sep 11, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆44Feb 15, 2022Updated 4 years ago
- Gaussian Approximation Potential Training☆18Jan 22, 2022Updated 4 years ago
- ☆22Oct 16, 2026Updated 2 weeks ago
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- ☆52Oct 8, 2020Updated 6 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 8 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- A framework for rapidly mining structural information from the Protein Data Bank☆53Jun 2, 2020Updated 6 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆77Jun 12, 2023Updated 3 years ago
- Elucidate and visualise a compound's mechanism of action by combining structure-based target prediction with gene expression-based causal…☆15Feb 11, 2023Updated 3 years ago
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated last year
- active learning for accelerated high-throughput virtual screening☆215Jun 15, 2024Updated 2 years ago
- Fragment molecules for quantum mechanics torsion scans☆49Oct 6, 2026Updated 3 weeks ago
- ☆12Sep 26, 2026Updated last month
- Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via Siamese Neural Network☆14Jan 5, 2026Updated 9 months 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.
- ☆16Aug 8, 2025Updated last year
- ☆15Dec 4, 2023Updated 2 years ago
- ☆10Dec 4, 2021Updated 4 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 5 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- Galaxy Tools for Computational Chemistry☆16Oct 8, 2026Updated 3 weeks ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- ☆29Dec 1, 2020Updated 5 years ago
- Δ-QML for medicinal chemistry☆112May 5, 2025Updated last year