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CRingroseCCDC merged 3 commits into from
Oct 15, 2026
Merged

Pharmacophore generator #100

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NO_JIRA Initial commit of Workshop on SMILES to 3D docking pipeline. …
CRingroseCCDC Oct 8, 2026
a7ada0c
NO_JIRA Updated readme with run information
CRingroseCCDC Oct 8, 2026
c44a988
NO_JIRA Changed example protein and binding site.
CRingroseCCDC Oct 13, 2026
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19 changes: 19 additions & 0 deletions scripts/discovery/smiles_to_docking_pipeline/ReadMe.md
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# SMILES to 3D Docking with Gold

This repository follows the virtual workshop which takes you through building a workflow to dock multiple ligands from their starting SMILES strings.
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The CSD conformer generator is used to generate 3D conformers; the ligand overlay tool is used to overlay them; and GOLD is used to dock them to the same protein.

The accompanying worksheet can be found [here](https://www.ccdc.cam.ac.uk/Community/educational-resources/virtual-workshops/smiles-to-3d-docking-with-gold/).
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---
## Requirements
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- [GOLD](https://www.ccdc.cam.ac.uk/solutions/csd-discovery/components/gold/), CSD Conformer Generator, CSD Data and the [CSD Python API](https://downloads.ccdc.cam.ac.uk/documentation/API/) installed.

## Licensing Requirements
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CSD-Discovery, CSD-Enterprise

## Instructions on Running

To run the scripts, an environment with the CCDC Python API installed must be active. Then simply run the script from the command line or your favoured IDE.
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