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peleffy
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public |
No Summary
|
2025-03-25 |
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ploprottemp
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public |
Extract forcefield parameters of a small molecule using OPLS2005
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2025-03-25 |
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pppele
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public |
Protein PELE Preparation
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2025-03-25 |
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lib_prep
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public |
Python package to analyse and prepare libraries of chemical compounds for molecular simulations.
|
2025-03-25 |
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growai
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public |
Coupling active learning approaches with generative models to automatically generate and rank 1M compounds.
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2025-03-25 |
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pele_platform
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public |
Automatic platform to spawn PELE, AdaptivePELE, MSM_PELE ad frag_PELE jobs
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2025-03-25 |
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adaptive_pele
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public |
AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations
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2025-03-25 |
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frag_pele
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public |
FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space.
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2025-03-25 |
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prody
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public |
A Python Package for Protein Dynamics Analysis
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2025-03-25 |
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fpdf
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public |
Simple PDF generation for Python (FPDF PHP port)
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2025-03-25 |
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msm_pele
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public |
Calculate absolute dG from applying Markov Stat Model analysis to Monte Carlo simulations
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2025-03-25 |
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miscellaneous
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public |
Miscellanous of python scripts for drug discovery
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2025-03-25 |
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modtox
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public |
Structural based Machine learning technics to asses toxicological effects
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2025-03-25 |
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analogs_finder
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public |
Find analogs from query molecule and database
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2025-03-25 |
