gmx_corr converts the covariance matrix which is produced by GROMACS covar to cross correlation matrix and creates a heat map figure.
☆11Oct 11, 2022Updated 3 years ago
Alternatives and similar repositories for gmx_corr
Users that are interested in gmx_corr are comparing it to the libraries listed below
Sorting:
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago
- ☆16Oct 28, 2019Updated 6 years ago
- For the purpose of post progressing of MD carried by gromacs☆23Jul 2, 2025Updated 8 months ago
- Next-generation sequencing analysis pipelines & scrips☆10Nov 25, 2020Updated 5 years ago
- pKa estimates for proteins using an ensemble approach☆29Jul 11, 2025Updated 7 months ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 3 months ago
- Developing a Deep learning classification-based model for screening pharmaceutical compounds with hERG inhibitory activity (cardiotoxicit…☆14Oct 2, 2024Updated last year
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- [PAKDD2023] Improving Knowledge Graph Entity Alignment with Graph Augmentation☆11Nov 16, 2023Updated 2 years ago
- The Chemical Reaction Optimization (CRO) algorithm with dependent classes in python 3.☆11Apr 21, 2020Updated 5 years ago
- ProQDock is a Protein-Protein docking scoring program that uses high level coordinate driven features compiled and trained by a Support V…☆11Dec 11, 2021Updated 4 years ago
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 3 years ago
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated last year
- A generic PK/PD simulation platform based on rxode2 and mrgsolve engines.☆10Jan 28, 2026Updated last month
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated last year
- [MLHC 2021] Model Selection for Offline RL: Practical Considerations for Healthcare Settings. https://arxiv.org/abs/2107.11003☆10Oct 6, 2022Updated 3 years ago
- An algorithm that carries out both large-loop and small-loop TEM modeling.☆11Jan 4, 2022Updated 4 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- 1、基于gensim的word2vec模型的训练 2、基于skip_gram模型的词向量模型的训练 3、词向量模型的评估（近义词、反义词） 4、兼容基于gensim的word2vec模型的训练、基于skip_gram模型的词向量模型的训练的增量模型的训练 5、转换词向量☆10Jul 1, 2020Updated 5 years ago
- Phylogenetic analyses code☆10Feb 12, 2020Updated 6 years ago
- rim provides an interface to Maxima for R. Maxima is a powerful and fairly complete computer algebra system.☆11Nov 25, 2025Updated 3 months ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Jun 16, 2020Updated 5 years ago
- Subplex Optimization Algorithm☆11Nov 25, 2025Updated 3 months ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated 2 weeks ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- DNA and RNA variant calling pipelines with HLA typing and Neoantigen predictions☆11Jul 8, 2021Updated 4 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- Model-based clustering package for mixed data☆13Jun 16, 2025Updated 8 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Sequence-based protein solubility prediction using multidimensional embedding☆12Apr 19, 2021Updated 4 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- R package implementing affinity propagation clustering along with various utilities☆12Sep 9, 2025Updated 5 months ago
- ☆11Apr 22, 2024Updated last year
- The full-length Homology-based R-gene Prediction (HRP) pipeline to comprehensively identify full-length NB-LRR gene models within genome …☆11Jul 27, 2023Updated 2 years ago
- Python code and jupyter notebooks to accompany the manuscript "Deep learning models for lipid-nanoparticle-based drug delivery"☆13Jul 28, 2020Updated 5 years ago