MaxMeta / NPThesis

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NPThesis

The repository NPThesis stores python scripts mentioned in the MSc thesis 'Creating a Natural Product Database and Generating Molecular Substructures'.

NPDatabase

NPDatabase can be downloaded from: www.dropbox.com/s/qumnikhiaszrwjh/NPDatabase.sqlite?dl=0

Top-down method (NPRules)

To install the molBLOCKS program: https://github.com/kheikamp/modified_molBLOCKS

Download Top-down/NPRules.txt and upload the file in the main molBLOCKS directory. Now the progam can be used as described by K. Heikamp.

Bottom-up method

After the installation of the RDKit library, the scrips provided in the bottom-up directory can be used directly.

25-01-'19

Sam Stokman

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