From owner-chemistry@ccl.net Thu Jun 25 15:45:01 2020 From: "Andrew Dalke dalke%a%dalkescientific.com" To: CCL Subject: CCL: chemfp 1.6 and 3.4 releases Message-Id: <-54111-200625154132-4767-XXYpgHY34NAHAtitNRpfkA,,server.ccl.net> X-Original-From: "Andrew Dalke" Date: Thu, 25 Jun 2020 15:41:30 -0400 Sent to CCL by: "Andrew Dalke" [dalke^dalkescientific.com] Dear CCL subscribers, New versions of chemfp, my package for high-performance binary fingerprint similarity search, are available from https://chemfp.com/ . chemfp 1.6 is the no-cost/open-source version. It is about 10-20% faster than version 1.5 for in-memory Tanimoto searches, and 15% faster for FPS "scan" searches. It only supports Python 2.7. Documentation for 1.6 is available from https://chemfp.readthedocs.io/en/chemfp-1.6/ . chemfp 3.4 is the commercial version. It is 20-50% faster than chemfp 1.6, supports Python 2.7 and Python 3.6+, can search PubChem-sized (100M+ fingerprint) data sets, includes a binary format for fast loading, and more. It, like chemfp 1.6, supports the RDKit, Open Babel, and OpenEye toolkits. Documentation for 3.4 is available from https://chemfp.readthedocs.io/en/latest/ . No-cost academic licensing is available. See https://chemfp.com/license/ for details. For more in-depth scholarly discussion, see "The chemfp project" in J. Cheminformatics at https://jcheminf.biomedcentral.com/articles/10.1186/s13321-019-0398-8 . Andrew Dalke dalke+/-dalkescientific.com From owner-chemistry@ccl.net Thu Jun 25 22:11:01 2020 From: "Mark Zottola mzottola!A!gmail.com" To: CCL Subject: CCL: NBO Question Message-Id: <-54112-200625220527-11314-kepWK1I8SItPhOMRcYy/YA() server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary="00000000000040845505a8f324ce" Date: Fri, 26 Jun 2020 11:05:29 +0900 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola..gmail.com] --00000000000040845505a8f324ce Content-Type: text/plain; charset="UTF-8" In an NBO analysis I find I have a metal-oxygen bond which has a substantial "atom-atom overlap weighted NAO bond order" (~0.25). These metal oxygen bonds also have a substantial MO bond order (~ 0.33). However, there are no MO's describing the metal-oxygen bonds. Either there is a bond and a combination of AO's to describe that interaction or there is no combination of AO's and there is no bond. Can someone please help me understand this contradiction? Thanks. --00000000000040845505a8f324ce Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
In = an NBO analysis I find I have a metal-oxygen bond which has a substantial &= quot;atom-atom overlap weighted NAO bond order" (~0.25).=C2=A0 These m= etal oxygen bonds also have a substantial MO bond order (~ 0.33).=C2=A0 How= ever, there are no MO's describing the metal-oxygen bonds.

Either there is a bond and a combinat= ion of AO's to describe that interaction or there is no combination of = AO's and there is no bond.=C2=A0 Can someone please help me understand = this contradiction?

Thank= s.
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