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Merge pull request #100 from ccdc-opensource/pharmacophore_generator
Pharmacophore generator
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# SMILES to 3D Docking with Gold
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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.
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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.
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## Licensing Requirements
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CSD-Discovery, CSD-Enterprise
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## Instructions on Running
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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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