Python toolkit for pre- and post-processing of FMO calculations
☆17Jan 24, 2026Updated 2 months ago
Alternatives and similar repositories for FMOkit
Users that are interested in FMOkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- ☆41Nov 2, 2024Updated last year
- GAMESS wrapper for Python☆48Nov 14, 2025Updated 4 months ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24May 22, 2025Updated 10 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆32Jan 12, 2026Updated 2 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Mar 2, 2026Updated 3 weeks ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆19Nov 28, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- ☆41Mar 26, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Parse a SDF file and convert it to an array of objects☆12Feb 19, 2026Updated last month
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆17Sep 16, 2025Updated 6 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆32Mar 9, 2026Updated 2 weeks ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 11 months ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 6 months ago
- ☆28Updated this week
- Integrative modeling of PROTAC-mediated ternary complex☆29May 4, 2022Updated 3 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆112Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Data files for the molecular modelling course☆13Jan 26, 2024Updated 2 years ago
- Mychem is an extension for MySQL that makes possible to use cheminformatics functions within SQL queries.☆22Jun 7, 2025Updated 9 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆20Oct 2, 2024Updated last year
- POLYGON VAE For de novo Polypharmacology☆41Mar 5, 2025Updated last year
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Code fo ICLR2025 paper "A Simple yet Effective DDG Predictor is An Unsupervised Antibody Optimizer and Explainer"☆22Jul 18, 2025Updated 8 months ago
- ☆20Aug 5, 2025Updated 7 months ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 10 months ago
- ☆15Apr 30, 2025Updated 10 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- ☆13Oct 6, 2024Updated last year
- A class for conversion between zmatrices and cartesian coordinates☆35May 5, 2020Updated 5 years ago
- Automatically exported from code.google.com/p/acpype☆12May 11, 2015Updated 10 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Mar 18, 2026Updated last week
- Predicting PROTAC protein degradation activity via machine learning.☆15Sep 17, 2025Updated 6 months ago