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cheminfo / openchemlib-js

JavaScript port of OpenChemLib
https://cheminfo.github.io/openchemlib-js/index.html
BSD 3-Clause "New" or "Revised" License
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molfile without the trivial hydrogens #43

Closed andcastillo closed 8 years ago

andcastillo commented 8 years ago

How can I get a molfile without the trivial hydrogens? In other words, how can I revert the addImplicitHydrogens effect?

targos commented 8 years ago

/cc @thsa

thsa commented 8 years ago

addImplicitHydrogens() I don't know. I assume it is an JavaScript method only. However, if it does what I assume (converting implicit into explicit hydrogens) then removeExplicitHydrogens(); is what you are looking for.

Thomas

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targos commented 8 years ago

addImplicitHydrogens comes from the here: https://github.com/Actelion/openchemlib/blob/1f049dc93bfad507fae7ba425a86b95c5da932ca/src/main/java/com/actelion/research/chem/contrib/HydrogenHandler.java#L22

targos commented 8 years ago

assuming this was answered. Thanks, Thomas!

andcastillo commented 8 years ago

Sorry, I forget to answer and thank. It is just that we need to add removeExplicitHydrogens() in our documentation.