On 1/7/19 11:04 AM, Dmitri Maziuk via OpenBabel-discuss wrote:
> .. subscribe as e.g.
> person@work, then have their @work address forwarded to gmail, later
> try to unsubscribe their person@work address and wonder why that is not
> working.
Sorry, braino: I meant "trying to usubscribe
On Mon, 7 Jan 2019 09:42:06 +0200
Devora Witty wrote:
> There is some kind of bug in the unscubscribe option for the openbabel
> mailing list, despite attempting to unsubscribe several times I am
> still receiving emails
>
> On Sun, Jan 6, 2019 at 10:35 PM Christina Frances Sandall <
>
Sorry - a more careful read is that it means (3). And indeed this has
changed.
Off the top of my head, I don't believe any other commits have changed
this, but they may have. For example, I rewrote the handling of explicit
hydrogens, fixing many related bugs along the way.
Regards,
- Noel
On
Hello all,
I have a list of ~4000 SMILES codes. For each substance, I want to determine
all the substances with Tanimoto similarity >70%. I generated a fastsearch
index and have been using the "-at0.7" command, but I can only do 1 query
molecule at a time. Can someone recommend a simple way to
Can you clarify the requirement for bumping the version? That is, which of
the following is the invariant:
1. Any molecule represented in any format changes must create the same
fingerprint
2. Any SMILES string must create the same fingerprint
3. Any OBMol must create the same fingerprint
Since
Hi all,
I just updated from OB 2.4.1 to the most recent version from version control.
(This is part of a migration to Python 3.7.)
I noticed that the MACCS key implementation changed for about 1% of the first
27008 ChEMBL-24 structures, and the FP2 fingerprints changed for a bit more
than
