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tbereau / auto_martini

Automatic MARTINI parametrization of small organic molecules
GNU General Public License v2.0
59 stars 22 forks source link

Improving molecule sanitization #29

Open anabiman opened 3 years ago

anabiman commented 3 years ago

Could molecular_rectifier be of practical use to auto_martini?

tbereau commented 3 years ago

Looks very promising. I'll run some tests. Thanks!