Tutorial using PLANTS (Protein-Ligand ANTSystem)
☆13Jul 27, 2024Updated last year
Alternatives and similar repositories for plants
Users that are interested in plants are comparing it to the libraries listed below
Sorting:
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 6 months ago
- The Vini in silico model of cancer☆12Feb 17, 2026Updated 2 weeks ago
- ☆26Jul 23, 2024Updated last year
- Computation of the drug-target relative residence times from RAMD simulations☆21Aug 29, 2024Updated last year
- ☆20Dec 15, 2025Updated 2 months ago
- Open-source protein-based pharmacophore modeling software☆36Feb 15, 2025Updated last year
- Developing a Deep learning classification-based model for screening pharmaceutical compounds with hERG inhibitory activity (cardiotoxicit…☆14Oct 2, 2024Updated last year
- VMD Plugin and associated scripts to build lignin structures from topological specifications☆17Jul 17, 2025Updated 7 months ago
- Official repo of the Biomeccanica Multiscala course (prof. Marco A. Deriu) - Master Degree in Biomedical engineering, Politecnico di Tori…☆12Jan 2, 2025Updated last year
- How to start with Jupyter, Python, Libs, Github and Models☆13May 18, 2022Updated 3 years ago
- Coarse-grained simulations of biomolecular complexes☆13Aug 2, 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
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Coarse grain to atomistic molecular coordinate and topology converter☆17Mar 13, 2025Updated 11 months ago
- A library to perform targeted free energy perturbation with normalizing flows.☆10Sep 1, 2025Updated 6 months ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆84Nov 12, 2020Updated 5 years ago
- Tutorial on deep generative models with experiments on MNIST☆11Nov 7, 2018Updated 7 years ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Jul 8, 2023Updated 2 years ago
- Repository containing scripts and analysis for ML-Guided Acyl-ACP Reductase Engineering paper☆11Nov 21, 2023Updated 2 years ago
- python API for rowan☆14Feb 12, 2026Updated 2 weeks ago
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Jan 2, 2026Updated 2 months ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Feb 8, 2026Updated 3 weeks ago
- Helper function for Markov State Models☆11Jun 25, 2024Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Feb 12, 2026Updated 2 weeks ago
- A Flow-based Variational Autoencoder for Molecule Generation☆10Feb 21, 2022Updated 4 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- MD-ligand-receptor is a bioinformatics pipeline written in Python for analyzing non-covalent ligand-receptor interactions in 3D structure…☆10Jun 18, 2023Updated 2 years ago
- ASE calculator wrapper for g-xTB☆24Jul 4, 2025Updated 8 months ago
- 一个底层基于matrix的自动求导框架,并封装了一个DNN和一个RNN☆10Dec 3, 2020Updated 5 years ago
- Implementation of the Slow Feature Analysis algorithm for unsupervised learning☆12Jul 25, 2022Updated 3 years ago
- Molecular dynamics without molecules: searching the conformational space of proteins with generative neural networks☆11Jun 13, 2022Updated 3 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆11Dec 1, 2025Updated 3 months ago
- energetic sorting of conformer rotamer ensembles☆10Sep 12, 2022Updated 3 years ago
- Course on topology in condensed matter☆10Apr 19, 2016Updated 9 years ago
- C++ implementation of the Diffusion Map, with Python bindings☆10Aug 22, 2017Updated 8 years ago
- Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…☆13Mar 28, 2018Updated 7 years ago
- Parallel Molecular Docking using PLANTS software☆14Dec 8, 2024Updated last year
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆18Mar 30, 2025Updated 11 months ago