Python implementation of various 2D and 3D compactness measures.
☆10Aug 17, 2022Updated 3 years ago
Alternatives and similar repositories for pydescriptors
Users that are interested in pydescriptors are comparing it to the libraries listed below
Sorting:
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆18May 3, 2024Updated last year
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆34Feb 23, 2026Updated last week
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30May 29, 2021Updated 4 years ago
- Next-generation sequencing analysis pipelines & scrips☆10Nov 25, 2020Updated 5 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Jul 4, 2019Updated 6 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 3 months ago
- Code to build VAE models that are jointly conditioned.☆36Dec 17, 2017Updated 8 years ago
- Modelling the Multiwavelength Variability of Mrk-335 using Gaussian processes☆12May 30, 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
- 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
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- Developing a Deep learning classification-based model for screening pharmaceutical compounds with hERG inhibitory activity (cardiotoxicit…☆14Oct 2, 2024Updated last year
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.☆40Jun 30, 2023Updated 2 years ago
- Jupyter Notebooks from book UNDERSTANDING DEEP LEARNING (Prof Simon Prince) that I could solve.☆12Mar 20, 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
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated last year
- ☆10Apr 22, 2019Updated 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
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Jun 16, 2020Updated 5 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- DNA and RNA variant calling pipelines with HLA typing and Neoantigen predictions☆11Jul 8, 2021Updated 4 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- A generic PK/PD simulation platform based on rxode2 and mrgsolve engines.☆10Jan 28, 2026Updated last month
- ☆16Updated this week
- Phylogenetic analyses code☆10Feb 12, 2020Updated 6 years ago
- Subplex Optimization Algorithm☆11Nov 25, 2025Updated 3 months 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
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated 2 weeks ago
- The Chemical Reaction Optimization (CRO) algorithm with dependent classes in python 3.☆11Apr 21, 2020Updated 5 years ago
- Compressive Big Data Analytics (CBDA)☆14Jan 31, 2022Updated 4 years ago
- ☆41Mar 18, 2022Updated 3 years ago
- Chemical Identification from images using a CNN☆12Sep 14, 2022Updated 3 years ago
- Privacy preserving machine learning for small molecule data☆13Nov 7, 2022Updated 3 years ago
- Steve's Miscellaneous Functions☆10Oct 21, 2025Updated 4 months ago