JOELib Tutorial: A Java based cheminformatics/computational chemistry package | ||
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For the database access presented here the properties location, password, username, driver must be set in the joelib.properties-file. Additionally this example will create MOLECULES table with the table properties
Table 9-1. Simple database definition
Name | Data type | Description |
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NAME | VARCHAR(100) | Molecule name |
ID | BIGINT | Molecule identifieer, should be unique |
HASH | BIGINT | Hashcode for the molecule (checking for duplicates, until now without cis/trans, E/Z) |
SHASH | BIGINT | Hashcode for the molecule using SMILES (checking for duplicates, including cis/trans, E/Z) |
SDF | LONGTEXT | Structured Data File (SDF) |
CML | LONGTEXT | Chemical Markup Language (CML) |
SMILES | LONGTEXT | Simplified Molecular Input Line Entry System (SMILES) |