polymerist.smileslib.functgroups

SMARTS-based queries for functional groups and other chemical signatures

Attributes

`LOGGER`
`FN_GROUP_TABLE`
`FN_GROUP_ENTRIES`

Classes

FnGroupSMARTSEntry

For encapuslating SMARTS group info from Daylight SMARTS registry

Functions

scrape_SMARTS(→ pandas.DataFrame)

Scrape SMARTS strings and accompanying descriptions and categories off of Daylight SMARTS official site

Package Contents

polymerist.smileslib.functgroups.LOGGER

polymerist.smileslib.functgroups.scrape_SMARTS(url: str = DAYLIGHT_URL) → pandas.DataFrame[source]: Scrape SMARTS strings and accompanying descriptions and categories off of Daylight SMARTS official site

class polymerist.smileslib.functgroups.FnGroupSMARTSEntry[source]

For encapuslating SMARTS group info from Daylight SMARTS registry

category: str

category_desc: str

group_type: str

group_name: str

SMARTS: str

SMARTS_desc: str

polymerist.smileslib.functgroups.FN_GROUP_TABLE

polymerist.smileslib.functgroups.FN_GROUP_ENTRIES