FragIt main repository
☆26Mar 6, 2026Updated 2 weeks ago
Alternatives and similar repositories for fragit-main
Users that are interested in fragit-main are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Jupyter Notebooks for Python Introduction, University of Basel, May 2020☆14May 15, 2020Updated 5 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- ☆10Sep 25, 2019Updated 6 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 10 months ago
- ☆13Jan 20, 2026Updated 2 months ago
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 years ago
- An inversion-of-control framework for developing modular scientific software.☆14Feb 2, 2026Updated last month
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- ☆29Jul 28, 2023Updated 2 years 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.
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 3 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 3 months ago
- SMARTS: 'regular expressions' for chemical structures☆21Jun 21, 2018Updated 7 years ago
- Amons-based quantum machine learning for quantum chemistry☆25Nov 4, 2025Updated 4 months ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- C++ library of fast, approximate math functions, primarily for Intel AVX2.☆23Apr 15, 2015Updated 10 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 11 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.
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated last year
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Python wrapper to design RNA molecules using RNAblueprint, RNARedPrint and for energy evaluations ViennaRNA, Hotknots, pKiss and Nupack.☆22Sep 17, 2018Updated 7 years ago
- ☆70Feb 13, 2026Updated last month
- A collection of cheminformatics scripts that use rdkit☆70Jul 1, 2022Updated 3 years ago
- psi4+RDKit☆106May 13, 2025Updated 10 months ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 4 years ago
- GAMESS wrapper for Python☆48Nov 14, 2025Updated 4 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar stru…☆27Nov 1, 2025Updated 4 months ago
- APBS & PDB2PQR - software for biomolecular electrostatics and solvation☆31Jun 11, 2022Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆41Jul 17, 2025Updated 8 months ago
- ☆11Aug 3, 2023Updated 2 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago