search

jensengroup / xyz2mol

Converts an xyz file to an RDKit mol object
MIT License
250 stars 70 forks source link

reference to the presentation of xyz2mol #35

Open nbehrnd opened 2 years ago

nbehrnd commented 2 years ago

The additional link to the slides and the recording of Jan Jensen's presentation of xyz2mol conveys details how the program processes the data and showcases known limitations of the implementation.

nbehrnd commented 2 years ago

Today, I still appreciate Jan Jensens's succinct presentation of xyz2mol -- covering aspects why he was interested and examples where the implementation does encounter difficulties and should be used with care. Is there a major improvement of the program in progress/a publication in preparation which aims to exceed the functionality presented which could explain why the suggested addition of a link to the video and slides is pending revision?