From owner-chemistry@ccl.net Wed Jun 20 01:39:00 2018 From: "Vlad vvv900]|[nci.org.au" To: CCL Subject: CCL: Software which assigns absolute R or S configuration Message-Id: <-53355-180620013802-5641-gsRNb1K77zIc7Nz+BmhQSA . server.ccl.net> X-Original-From: Vlad Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Wed, 20 Jun 2018 15:37:52 +1000 MIME-Version: 1.0 Sent to CCL by: Vlad [vvv900++nci.org.au] Dear CCL Gurus, Are you aware of any software which can assign the absolute R or S configuration for the chiral sp3 centers based on the 3D structure of a molecule? Thanks, Vlad From owner-chemistry@ccl.net Wed Jun 20 03:50:00 2018 From: "John Keller jwkeller:_:alaska.edu" To: CCL Subject: CCL: Software which assigns absolute R or S configuration Message-Id: <-53356-180620034857-32315-zLrP9BhtLs7d5nt59tzycA],[server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary="_51293FE9-511E-440F-B53C-EAE8339F1255_" Date: Tue, 19 Jun 2018 23:48:50 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller.::.alaska.edu] --_51293FE9-511E-440F-B53C-EAE8339F1255_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="utf-8" Vlad- ACD/ChemSketch; Hyperchem, ChemDraw; MarvinSketch; and probably many others= . John Keller Sent from Mail for Windows 10 > From: Vlad vvv900]|[nci.org.au Sent: Tuesday, June 19, 2018 10:53 PM To: Keller, John W Subject: CCL: Software which assigns absolute R or S configuration Sent to CCL by: Vlad [vvv900++nci.org.au] Dear CCL Gurus, Are you aware of any software which can assign the absolute R or S=20 configuration for the chiral sp3 centers based on the 3D structure of a=20 molecule? Thanks, Vlad -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--_51293FE9-511E-440F-B53C-EAE8339F1255_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8"

Vlad-

ACD/Ch= emSketch; Hyperchem, ChemDraw; MarvinSketch; and probably many others.

<= p class=3DMsoNormal>John Keller

 

 

Sent from = Mail for W= indows 10

 

= > From: Vlad vvv900]|[nci.org.= au
Sent: Tuesday, June 19, 2018 10:53 PM
To: Keller, John W
Subject:= CCL: Software which assigns absolute R or S configuration

 

 

Sent to CCL by: Vlad [vvv900++nci.org.au]

Dear CCL Gurus,

 =

Are you aware of any software which can assign the= absolute R or S

configuration for the chiral sp3 = centers based on the 3D structure of a

molecule?

 

Thanks,

 

Vlad

 

 

 

-=3D T= his is automatically added to each message by the mailing script =3D-

To recover the email address of the author of the messag= e, please change

the strange characters on the top = line to the :: sign. You can also

look up the X-Orig= inal-From: line in the mail header.

 

=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 http://www.ccl.net/= cgi-bin/ccl/send_ccl_message

 

<= p class=3DMsoNormal>E-mail to administrators: CHEMISTRY-REQUEST::ccl.net or = use

=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 http://www.ccl.n= et/cgi-bin/ccl/send_ccl_message

 

=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0http://www.ccl.net/chemistry/sub_unsub.sht= ml

 

Before= posting, check wait time at: http://www.ccl.net

 

Conferences: http://server.ccl.net/chemistry/announcemen= ts/conferences/

 

 

If your m= ail bounces from CCL with 5.7.1 error, check:

=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0

 

RTFI: http://www.ccl.net= /chemistry/aboutccl/instructions/

 =

 

&nb= sp;

= --_51293FE9-511E-440F-B53C-EAE8339F1255_-- From owner-chemistry@ccl.net Wed Jun 20 05:40:01 2018 From: "dave winkler drdavewinkler(~)gmail.com" To: CCL Subject: CCL: Software which assigns absolute R or S configuration Message-Id: <-53357-180620053847-2009-gwYmAjAkuUpiUGJq1SEZSA/./server.ccl.net> X-Original-From: dave winkler Content-Type: multipart/alternative; boundary="Apple-Mail=_9ABF17F6-3E84-4AB3-9FD5-78BE729B7B7E" Date: Wed, 20 Jun 2018 17:38:11 +0800 Mime-Version: 1.0 (Mac OS X Mail 11.2 \(3445.5.20\)) Sent to CCL by: dave winkler [drdavewinkler(~)gmail.com] --Apple-Mail=_9ABF17F6-3E84-4AB3-9FD5-78BE729B7B7E Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 This could be done routinely with the rips Sybyl software, I=E2=80=99m = sure most other packages can do it too Cheers Dave > On 20 Jun 2018, at 1:37 pm, Vlad vvv900]|[nci.org.au = wrote: >=20 >=20 > Sent to CCL by: Vlad [vvv900++nci.org.au] > Dear CCL Gurus, >=20 > Are you aware of any software which can assign the absolute R or S = configuration for the chiral sp3 centers based on the 3D structure of a = molecule? >=20 > Thanks, >=20 > Vlad >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20=>=20>=20Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_9ABF17F6-3E84-4AB3-9FD5-78BE729B7B7E Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 This = could be done routinely with the rips Sybyl software, I=E2=80=99m sure = most other packages can do it too
Cheers
Dave

On 20 Jun 2018, at 1:37 pm, Vlad vvv900]|[nci.org.au <owner-chemistry]![ccl.net> wrote:


Sent to CCL by: Vlad [vvv900++nci.org.au]
Dear CCL Gurus,
Are you aware of any software which can assign the absolute = R or S configuration for the chiral sp3 centers based on the 3D = structure of a molecule?

Thanks,

Vlad



-=3D This is automatically added to each = message by the mailing script =3D-
To recover the email = address of the author of the message, please change
the = strange characters on the top line to the ]![ sign. You can also

E-mail to subscribers: CHEMISTRY]![ccl.net or = use:
    http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST]![ccl.net or use
=     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/<= br class=3D"">
Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

If your mail bounces from CCL with 5.7.1 = error, check:
    http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



= --Apple-Mail=_9ABF17F6-3E84-4AB3-9FD5-78BE729B7B7E-- From owner-chemistry@ccl.net Wed Jun 20 06:19:01 2018 From: "Andreas Klamt klamt*cosmologic.de" To: CCL Subject: CCL: Software which assigns absolute R or S configuration Message-Id: <-53358-180620061734-17176-70Vx4UNeYjJ9188zGF3A5g#%#server.ccl.net> X-Original-From: Andreas Klamt Content-Language: de-DE Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Wed, 20 Jun 2018 12:17:21 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt : cosmologic.de] ... our COSMOquick does it quite well. Andreas Am 20.06.2018 um 09:48 schrieb John Keller jwkeller:_:alaska.edu: > Vlad- > ACD/ChemSketch; Hyperchem, ChemDraw; MarvinSketch; and probably many others. > John Keller > > > Sent from Mail for Windows 10 > >> From: Vlad vvv900]|[nci.org.au > Sent: Tuesday, June 19, 2018 10:53 PM > To: Keller, John W > Subject: CCL: Software which assigns absolute R or S configuration > > > Sent to CCL by: Vlad [vvv900++nci.org.au] > Dear CCL Gurus, > > Are you aware of any software which can assign the absolute R or S > configuration for the chiral sp3 centers based on the 3D structure of a > molecule? > > Thanks, > > Vladhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/spammers.txt--_51293FE9-511E-440F-B53C-EAE8339F1255_ > Content-Transfer-Encoding: quoted-printable > Content-Type: text/html; charset="utf-8" > >

Vlad-

ACD/ChemSketch; Hyperchem, ChemDraw; MarvinSketch; and probably many others.

John Keller

 

 

Sent from Mail for Windows 10

 

> From: Vlad vvv900]|[nci.org.au
Sent: Tuesday, June 19, 2018 10:53 PM
To: Keller, John W
Subject: CCL: Software which assigns absolute R or S configuration

 

 

Sent to CCL by: Vlad [vvv900++nci.org.au]

Dear CCL Gurus,

 

Are you aware of any software which can assign the absolute R or S

configuration for the chiral sp3 centers based on the 3D structure of a

molecule?

 

Thanks,

 

Vlad

 

 

 

the strange characters on the top line to the [] sign. You can also

 

     

 

E-mail to administrators: CHEMISTRY-REQUEST[]ccl.net or use

     

 

      http://www.ccl.net/chemistry/sub_unsub.shtml

 

 

 

 

     

 

 

 

 

-- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt_+_cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Wed Jun 20 11:09:01 2018 From: "Mark Mackey mark _ cresset-group.com" To: CCL Subject: CCL: Software which assigns absolute R or S configuration Message-Id: <-53359-180620074434-2990-TvBl7+DBJtmy6oK2GzgQuQ[-]server.ccl.net> X-Original-From: Mark Mackey Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Wed, 20 Jun 2018 11:44:16 +0000 MIME-Version: 1.0 Sent to CCL by: Mark Mackey [mark%cresset-group.com] If you just want to look at one or a few molecules, then the free Torch Lite viewer from Cresset can do this. If you have a larger number then this can be done quite simply by writing a small Python script using the RDKit. Regards, Mark -- Mark Mackey Chief Scientific Officer Cresset New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK tel: +44 (0)1223 858890    mobile: +44 (0)7595 099165    fax: +44 (0)1223 853667 email: mark(_)cresset-group.com    web: www.cresset-group.com    skype: mark_cresset -----Original Message----- > From: owner-chemistry+mark==cresset-bmd.com(_)ccl.net On Behalf Of Vlad vvv900]|[nci.org.au Sent: 20 June 2018 06:38 To: Mark Mackey Subject: CCL: Software which assigns absolute R or S configuration Sent to CCL by: Vlad [vvv900++nci.org.au] Dear CCL Gurus, Are you aware of any software which can assign the absolute R or S configuration for the chiral sp3 centers based on the 3D structure of a molecule? Thanks, Vladhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt