insilichem / biometallView external linksLinks
BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.
☆12May 10, 2024Updated last year
Alternatives and similar repositories for biometall
Users that are interested in biometall are comparing it to the libraries listed below
Sorting:
- Surrogate-based black-box optimization method for molecular properties☆12Oct 22, 2022Updated 3 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13Apr 11, 2025Updated 10 months ago
- Identifying silly molecules☆16May 12, 2022Updated 3 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated last month
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Nov 8, 2022Updated 3 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- ☆19Jan 18, 2026Updated 3 weeks ago
- Utilities for interacting with PubChem☆18Feb 11, 2015Updated 11 years ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- Computational chemistry with free and open source software☆17Feb 2, 2022Updated 4 years ago
- ☆21Dec 8, 2022Updated 3 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated last year
- ☆20Nov 12, 2024Updated last year
- ☆27Oct 27, 2021Updated 4 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Nov 6, 2025Updated 3 months ago
- Use AlphaFold by Deep Mind in Batch Mode + Multiprocessing☆23Aug 5, 2021Updated 4 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆36Jan 30, 2026Updated 2 weeks ago
- Protein Sequence Design with Deep Learning and Tooling like Monte Carlo Sampling and Analysis☆63Oct 28, 2025Updated 3 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆34Jan 6, 2026Updated last month
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆68Jan 29, 2026Updated 2 weeks ago
- Practical Cheminformatics Blog Posts☆67Updated this week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- Web cards/apps describing peptides☆30Apr 26, 2023Updated 2 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Jun 18, 2025Updated 7 months ago
- A Python package to compute similarities between molecules and structures☆32Aug 13, 2020Updated 5 years ago
- VariantFormer: A hierarchical transformer integrating DNA sequences with genetic variations☆24Jan 13, 2026Updated last month
- Program to plot a Ramachandran plot of all dihedral angles from a given PDB file. Background is empirically generated from the peptides …☆12Feb 25, 2025Updated 11 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Metal Activity Heuristic of Metalloprotein and Enzymatic Sites (MAHOMES) - Predicts if a protein bound metal ion is enzymatic or non-enzy…☆11Apr 19, 2022Updated 3 years ago
- A simple molecule fragmentation method.☆41Oct 20, 2023Updated 2 years ago
- ☆61Jan 23, 2026Updated 3 weeks ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Oct 21, 2025Updated 3 months ago