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66 repositories

AtomicChargeCalculator
Public
Atomic Charge Calculator III (ACC III) is an application for fast calculation of partial atomic charges.
web-server partial-atomic-charges
web-server partial-atomic-charges
Python
•
MIT License
•6•16•0•8•Updated Jun 5, 2026Jun 5, 2026
rings-conformation-validation
Public
Python
•
MIT License
•1•3•0•0•Updated May 20, 2026May 20, 2026
channelsdb
Public
ChannelsDB 2 - a comprehensive and regularly updated resource of channels, pores and tunnels
api proteins channels
api proteins channels
TypeScript
•
MIT License
•2•1•0•0•Updated May 20, 2026May 20, 2026
biosimcz_schema
Public
Metadata schema for BioSim CZ repository
MIT License
•0•0•0•0•Updated May 18, 2026May 18, 2026
mddash-notebooks
Public
Jupyter Notebook
•1•0•0•0•Updated May 18, 2026May 18, 2026
dareg-api
Public
Python
•0•1•0•0•Updated May 14, 2026May 14, 2026
proptimus_prime
Public
Python
•
MIT License
•1•3•0•0•Updated May 6, 2026May 6, 2026
dareg-ui
Public
JavaScript
•0•1•0•0•Updated May 4, 2026May 4, 2026
golem
Public
GOLEM: distribution of Gene regulatOry eLEMents within the plant promoters
Dart
•1•0•0•0•Updated May 1, 2026May 1, 2026
ChargeFW2
Public
The core part of Atomic Charge Calculator III.
partial-atomic-charges
partial-atomic-charges
C++
•
MIT License
•12•30•4•0•Updated Apr 30, 2026Apr 30, 2026
proptimus_raphan
Public
Application for the rapid optimisation with constrained alpha carbons
Python
•
MIT License
•3•3•0•0•Updated Apr 28, 2026Apr 28, 2026
moleonline-web
Public
MOLEonline is a fast service for calculating tunnels and pores in biomacromolecular structures
proteins mole tunnels
proteins mole tunnels pores
TypeScript
•
MIT License
•1•3•0•0•Updated Apr 7, 2026Apr 7, 2026
proptimus_live
Public
Constrained α-carbons optimisation of protein structures
protein optimisation
protein optimisation
TypeScript
•
MIT License
•0•1•0•0•Updated Mar 13, 2026Mar 13, 2026
c1473-public
Public
Výukové materiály pro předmět PřF:C1473
Jupyter Notebook
•
MIT License
•0•1•0•0•Updated Jan 8, 2026Jan 8, 2026
AlphaCharges
Public
𝛂Charges: A tool for the quick calculation of partial atomic charges for protein structures from AlphaFold DB
protonation partial-atomic-charges alphafold2
protonation partial-atomic-charges alphafold2
Python
•
MIT License
•2•12•0•0•Updated Dec 16, 2025Dec 16, 2025
biosimcz-ui
Public
TypeScript
•
MIT License
•0•0•0•0•Updated Dec 13, 2025Dec 13, 2025
gromacs-metadump
Public
A tool to describe GROMACS molecular dynamics simulations with powerful metadata.
metadata annotations molecular-dynamics
metadata annotations molecular-dynamics
TypeScript
•
BSD 3-Clause "New" or "Revised" License
•3•5•2•0•Updated Dec 8, 2025Dec 8, 2025
sb-ncbr-tools
Public
Overview of SB NCBR tools and services
services tools structural-bioinformatics
services tools structural-bioinformatics
TypeScript
•0•0•0•0•Updated Dec 6, 2025Dec 6, 2025
webchemistry
Public
Webchemistry is a set of tools for analysis of 3D structural data from the Protein Data Bank implemented in C#.
JavaScript
•
MIT License
•1•1•0•0•Updated Dec 3, 2025Dec 3, 2025
charges-schema
Public
mmCIF schema describing the charges entries from Atomic Charge Calculator
Python
•
MIT License
•0•0•0•0•Updated Dec 3, 2025Dec 3, 2025
FFFold
Public
FFFold: A tool for the quick optimisation of protein structures from AlphaFold DB
protonation alphafold2 gfn-ff
protonation alphafold2 gfn-ff force-field-optimisation protein-structure-optimisation
JavaScript
•
MIT License
•1•6•0•0•Updated Nov 12, 2025Nov 12, 2025
time-lapse_imaging_workflow
Public
Image processing workflow
Python
•
BSD 2-Clause "Simplified" License
•2•0•0•0•Updated Nov 5, 2025Nov 5, 2025
gromacs-bioid
Public
TypeScript
•
BSD 3-Clause "New" or "Revised" License
•0•2•0•0•Updated Oct 9, 2025Oct 9, 2025
bioid
Public
0•0•0•0•Updated Oct 3, 2025Oct 3, 2025
PDBCharges
Public
Workflow to calculate partial atomic charges for structures in PDB database
proteins partial-atomic-charges
proteins partial-atomic-charges
Python
•
MIT License
•3•3•1•1•Updated Sep 2, 2025Sep 2, 2025
PDBCharges_website
Public
PDBCharges is a web application providing partial atomic charges of protein structures from the Protein Data Bank.
proteins partial-atomic-charges
proteins partial-atomic-charges
TypeScript
•
MIT License
•0•4•0•0•Updated Sep 2, 2025Sep 2, 2025
MOLE
Public
A universal toolkit for rapid location and characterization of channels and pores in biomacromolecules
C#
•
MIT License
•1•2•2•0•Updated Aug 25, 2025Aug 25, 2025
tunnels-schema
Public
mmCIF schema describing the tunnel entries from MOLEonline
proteins tunnels
proteins tunnels
Python
•
MIT License
•0•0•0•0•Updated Aug 4, 2025Aug 4, 2025
webchem-wiki
Public
Config files for setting up WebChemistry wiki
wiki
wiki
PHP
•0•0•0•0•Updated Jul 22, 2025Jul 22, 2025
mdrepo-visualisations
Public
TypeScript
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Jul 18, 2025Jul 18, 2025

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Structural bioinformatics research group at National Centre for Biomolecular Research

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All

66 repositories

AtomicChargeCalculator

rings-conformation-validation

channelsdb

biosimcz_schema

mddash-notebooks

dareg-api

proptimus_prime

dareg-ui

golem

ChargeFW2

proptimus_raphan

moleonline-web

proptimus_live

c1473-public

AlphaCharges

biosimcz-ui

gromacs-metadump

sb-ncbr-tools

webchemistry

charges-schema

FFFold

time-lapse_imaging_workflow

gromacs-bioid

bioid

PDBCharges

PDBCharges_website

MOLE

tunnels-schema

webchem-wiki

mdrepo-visualisations

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Repositories list

66 repositories