On Fri, Oct 5, 2018 at 2:42 PM Ivan Tubert-Brohman < ivan.tubert-broh...@schrodinger.com> wrote:
> In the newer "V3000", the atom line is not column-based, which I believe > gives more freedom to implementers to decide the precision of the > coordinates. You can force RDKit to write in this format by calling > SetForceV3000(True) on your writer object. I tried it and I get 5 digits > after the decimal point instead of 4, so at least that's a start. Looking > at the RDKit code (function GetV3000MolFileAtomLine), it just writes the > coordinates without setting the precision, so what you get is the default > stringstream conversion. Here's where one could in principle adjust this > precision, but there's clearly no API to do so at the moment. > Yep. This is not currently possible without editing C++ code. If there is a real use case for having more than 6 sig figs for atomic positions (this is what is currently available), we can certainly come up with a way to make it happen. I don't recall having seen any real-world examples where that would be desirable.
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