The Cambridge Crystallographic Data Centre (Open Source)

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140 repositories

hotspots
Public
A knowledge-based method for determining small molecule binding "hotspots".
science
Python
•
MIT License
•18•1•0•1•Updated Feb 5, 2025Feb 5, 2025
packer-ccdc-basebox-ubuntu
Public
basebox build-systems packer
Shell
•1•0•0•1•Updated Jan 10, 2025Jan 10, 2025
conan-ccdc-common-configuration
Public
ccdc-3rd-party conan
0•0•0•0•Updated Jan 9, 2025Jan 9, 2025
on-site-webcsd
Public
On-Site WebCSD Installer
Other
•0•3•0•2•Updated Jan 9, 2025Jan 9, 2025
csd-python-api-scripts
Public
Example scripts using the CSD Python API
Jupyter Notebook
•
MIT License
•21•63•1•0•Updated Jan 9, 2025Jan 9, 2025
ansible-role-ccdc-cpp-compiler
Public
Install C++ compilers
build-systems ansible
Shell
•
MIT License
•0•0•0•0•Updated Dec 31, 2024Dec 31, 2024
science-paper-rf-machine-learned-scoring-2022
Public
Python
•
MIT License
•1•7•0•0•Updated Dec 18, 2024Dec 18, 2024
science-paper-quercetin-DMF-surface-analysis-2024
Public
Python
•0•0•0•0•Updated Dec 18, 2024Dec 18, 2024
science-paper-mofs-2020
Public
Targeted classification of metal–organic frameworks in the Cambridge Structural Database
science research ccdc-open-source scienctificpaper
Python
•0•1•0•0•Updated Dec 18, 2024Dec 18, 2024
science-paper-mechanical-properties-2018
Public
Supporting code for https://doi.org/10.1039/C8CE00454D
Python
•0•0•0•0•Updated Dec 18, 2024Dec 18, 2024
packer-ccdc-basebox-windows-server-2019
Public
basebox build-systems packer
HCL
•0•1•0•0•Updated Dec 18, 2024Dec 18, 2024
packer-ccdc-basebox-macos-10-15
Public
basebox build-systems packer
HCL
•0•1•0•0•Updated Dec 18, 2024Dec 18, 2024
packer-ccdc-basebox-centos-8
Public
basebox build-systems packer
HCL
•0•0•0•0•Updated Dec 18, 2024Dec 18, 2024
devtestlabs-ccdc-artifacts
Public
Azure DevTestLabs Artifact to configure WinRM
PowerShell
•0•0•0•0•Updated Dec 18, 2024Dec 18, 2024
developer-settings
Public
0•0•0•1•Updated Dec 18, 2024Dec 18, 2024
dash
Public
A versatile and interactive package for solving crystal structures from powder diffraction data
research crystallography powder-diffraction
Fortran
•
Other
•1•12•0•0•Updated Dec 18, 2024Dec 18, 2024
collaboration-bestcsp-experimental-data
Public
Sharing of experimental data for validating computational methods as part of the BEST-CSP project, see https://www.cost.eu/actions/CA22107
Python
•0•0•0•0•Updated Dec 18, 2024Dec 18, 2024
ccsl
Public
Cambridge Crystallography Subroutine Library
Scheme
•
Other
•0•0•0•0•Updated Dec 18, 2024Dec 18, 2024
ccdc-custom-build-qwt
Public
ccdc-3rd-party
Python
•0•0•0•1•Updated Dec 18, 2024Dec 18, 2024
ccdc-custom-build-conquest-python
Public
ccdc-3rd-party
Python
•0•0•0•1•Updated Dec 18, 2024Dec 18, 2024
ccdc-custom-build-conda-offline-repository
Public
ccdc-3rd-party
Python
•1•0•0•0•Updated Dec 18, 2024Dec 18, 2024
ccdc-custom-build-conda-build-environment
Public
ccdc-3rd-party
Python
•0•0•0•0•Updated Dec 18, 2024Dec 18, 2024
ccdc-custom-build-buildtool-python
Public
ccdc-3rd-party
Python
•0•0•0•1•Updated Dec 18, 2024Dec 18, 2024
ccdc-custom-build-base-python
Public
ccdc-3rd-party
Python
•0•0•0•1•Updated Dec 18, 2024Dec 18, 2024
ansible-role-vagrant-base-box
Public
Jinja
•
MIT License
•0•0•0•1•Updated Dec 18, 2024Dec 18, 2024
ansible-role-template
Public
A template repository for Ansible roles.
0•0•0•3•Updated Dec 18, 2024Dec 18, 2024
ansible-role-install-vm-tools
Public
MIT License
•0•0•0•0•Updated Dec 18, 2024Dec 18, 2024
ansible-role-debloat-windows
Public
MIT License
•8•17•2•1•Updated Dec 18, 2024Dec 18, 2024
ansible-role-compact-vm-image
Public
MIT License
•0•0•0•0•Updated Dec 18, 2024Dec 18, 2024
ansible-role-ccdc-xrdp-install
Public
Install XRDP on linus machines
MIT License
•0•0•0•0•Updated Dec 18, 2024Dec 18, 2024