Name to Structure, not just for systematic names

While advanced software now exists for converting systematic chemical names to structures, the humble chemical line formula has for the most part avoided the limelight. For a long time LeadMine has been able to recognize chemical line formulae but we are now adding the ability to interpret them.

A simple example would be CHF3 which is CHF3

Line formulae are interpreted from left-to-right, but in such a way that valency rules are respected e.g. the fluorine in the above example bonds to the C not the H.

More complicated examples include:

bondOrders

 

CF2=CF-O-CF2CF(CF3)O-CF2CF2-CH2OH [has an explicit double bond] {from US20020002258A1}

Formula with abbreviation

 

HO2C-CH2CH(NHFmoc)-CONH-(CH2)10CH3 [contains an abbreviated prefix: Fmoc] {from US20010038824A1}

Complicated line formula

(NH2NHCOCH2CH2)2N(CH2)11CONHNH2 [has a repeated substituent, repeated infix and implicit double bonds for the carbonyls] {from US20050081961A1}

This is useful for pulling out reagents of chemical reactions and where the described compound is important in its own right.

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