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ricalessandri / Martini3-small-molecules

Martini 3 small-molecule database
https://doi.org/10.1002/adts.202100391
Apache License 2.0
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Considering hydrogens when atoms are shared. #5

Open ricalessandri opened 2 years ago

ricalessandri commented 2 years ago

E.g., cases of TOLU or PHEN. Not considering the hydrogens of the carbons that are shared leads on average to better bond lengths.

Should be included in a FAQ section or something like that.