☆41Mar 18, 2022Updated 3 years ago
Alternatives and similar repositories for MultipleComparisons
Users that are interested in MultipleComparisons are comparing it to the libraries listed below
Sorting:
- protein structure prediction with precision☆27May 14, 2024Updated last year
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆13Apr 23, 2025Updated 10 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Dec 2, 2024Updated last year
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- ☆35Mar 8, 2024Updated last year
- BitBIRCH clustering algorithm☆120Oct 21, 2025Updated 4 months ago
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆34Updated this week
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆60Nov 12, 2025Updated 3 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆106Feb 17, 2026Updated last week
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated 10 months ago
- ☆10Apr 20, 2022Updated 3 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 5 months ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆31Jul 29, 2025Updated 7 months ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- RF-Score-VS binary☆31Nov 18, 2018Updated 7 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆53Dec 16, 2022Updated 3 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆120May 1, 2023Updated 2 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Web application for protein-ligand binding sites analysis and visualization☆16Jan 9, 2023Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆477Updated this week
- Python library for adaptive QM/MM methods☆28Feb 10, 2020Updated 6 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆52Nov 5, 2025Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆140Nov 10, 2025Updated 3 months ago
- Code Space of SynLlama☆44Dec 16, 2025Updated 2 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆20Oct 2, 2024Updated last year
- Rendering protein mutation movies from predicted 3D structures☆20Dec 7, 2023Updated 2 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- ☆32Apr 9, 2024Updated last year
- A repo for analysis of ensembles of protein-ligand complexes☆30Jan 22, 2026Updated last month