MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit cells.
☆29Aug 17, 2025Updated 6 months ago
Alternatives and similar repositories for MoloVol
Users that are interested in MoloVol are comparing it to the libraries listed below
Sorting:
- Entropy from PDB conformational ensembles☆13Mar 28, 2024Updated last year
- ☆20Dec 15, 2025Updated 2 months ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Dec 7, 2025Updated 2 months ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 years ago
- Automated calculation of cavity in molecular cages☆24Dec 7, 2025Updated 2 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Jan 29, 2026Updated last month
- Wave-function analysis tool library☆27Oct 7, 2024Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆62Oct 2, 2025Updated 5 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated last year
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆13Nov 19, 2019Updated 6 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year
- A cross-platform application for visualization of molecular databases.☆33Mar 5, 2023Updated 2 years ago
- ☆20Nov 19, 2025Updated 3 months ago
- QMCube: An all-purpose suite for multiscale QM/MM calculations☆13Dec 13, 2024Updated last year
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 4 years ago
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆16Jan 20, 2022Updated 4 years ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Jan 17, 2022Updated 4 years ago
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆25Updated this week
- Porosity analysis tool☆18Oct 22, 2021Updated 4 years ago
- A scoring function model based on 3D convolutional neural network for protein-ligand binding affinity prediction.☆17Oct 8, 2021Updated 4 years ago
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago
- CueMol: Molecular Visualization Framework☆18Feb 19, 2026Updated last week
- Standalone charge assignment from Espaloma framework.☆46Oct 10, 2025Updated 4 months ago
- Quantum to Molecular Mechanics (Q2MM)☆26Feb 10, 2026Updated 3 weeks ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Sep 29, 2025Updated 5 months ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- A tool for calculating distortion parameters in coordination complexes.☆19Jan 23, 2026Updated last month
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Jun 26, 2025Updated 8 months ago
- A workflow to create computation-ready metal-organic framework database.☆32Oct 9, 2025Updated 4 months ago
- ☆25Mar 8, 2023Updated 2 years ago