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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Repo to host OSWM index map and project main repository☆15Aug 27, 2024Updated last year
- Données OpenStreetMap mises en forme pour une utilisation orientée SIG.☆11Sep 26, 2021Updated 4 years ago
- ☆13Oct 9, 2025Updated 5 months ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- xyz2mol for transition metal complexes.☆20Feb 6, 2026Updated last month
- Generate molecular fingerprints using RDKit☆30Jul 27, 2023Updated 2 years ago
- An Interactive Granular Sampler (unofficial fork)☆27Mar 4, 2022Updated 4 years ago
- ☆18Apr 30, 2021Updated 4 years ago
- User-agent parser for common podcast clients☆21Dec 8, 2025Updated 3 months ago
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆38May 16, 2025Updated 10 months 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
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30May 29, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A Bash script to create a vintage OpenStreetMap tile server☆34Jun 9, 2025Updated 9 months ago
- Rend l'écriture inclusive accessible aux personnes malvoyantes ou ayant d'autres difficultés de lecture☆31Jan 5, 2025Updated last year
- ☆17Sep 7, 2023Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated 11 months ago
- Structure-informed machine learning for kinase modeling☆62Updated this week
- Jupyter Notebooks from book UNDERSTANDING DEEP LEARNING (Prof Simon Prince) that I could solve.☆13Mar 20, 2024Updated 2 years ago
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆35Feb 23, 2026Updated last month
- Plugin designated to create the Geometries of Sidewalks (separated from streets) based on OpenStreetMap Streets, given a bounding polygon…☆43Sep 21, 2025Updated 6 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Jul 4, 2019Updated 6 years ago
- Teaching Utility for Classical Atomistic Simulation.☆31Aug 8, 2024Updated last year
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- It contains Data Augmentaion, Strided convolution, Batch Normalization, Leaky Relu, Global Average pooling, L2 Regularization, learning …☆12Jun 3, 2018Updated 7 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆28Aug 28, 2017Updated 8 years ago
- Plot daily data on a 1-year calendar using Python and Matplotlib☆14Apr 5, 2023Updated 2 years ago
- Code to build VAE models that are jointly conditioned.☆36Dec 17, 2017Updated 8 years ago
- Kinase-focused fragment library☆68Jan 28, 2026Updated last month
- ☆12May 21, 2025Updated 10 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆10Nov 5, 2025Updated 4 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Explore a state machine mechanism/notation for Simpy☆12May 24, 2022Updated 3 years ago
- ☆37Feb 14, 2022Updated 4 years ago
- Text Classification with the High-Level TensorFlow API☆14Apr 2, 2018Updated 7 years ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆27Updated this week
- ☆13Dec 23, 2021Updated 4 years ago