From owner-chemistry@ccl.net Thu Oct 22 00:54:00 2009 From: "Joe Corkery jcorkery\a/eyesopen.com" To: CCL Subject: CCL: OpenEye Fall 2009 Workshops Message-Id: <-40511-091022005225-10039-Ph8lMWaIPUMF4XZgN1PYMA^_^server.ccl.net> X-Original-From: "Joe Corkery" Date: Thu, 22 Oct 2009 00:52:21 -0400 Sent to CCL by: "Joe Corkery" [jcorkery+*+eyesopen.com] OpenEye Scientific Software, Inc. is pleased to announce the Fall 2009 series of public workshops for end-users of our software applications and toolkits. These workshops are designed to get you up to speed with OpenEye applications. The workshops will be offered at the OpenEye offices in Santa Fe, NM and Boston, MA. The schedule is as follows: Shape-Based Virtual Screening Workshop Course Length: 2 days. Dates: Santa Fe, NM: Oct 27-28, 2009. OEChem Python Workshop Course Length: 2 days. Dates: Santa Fe, NM: Oct 29-30, 2009. Boston, MA: Nov 18-19, 2009. Molecular Visualization workshop Course Length: 1 day. Dates: Boston, MA: Nov 17, 2009. To enroll or for more details (including registration fees), please visit http://shop.eyesopen.com. From owner-chemistry@ccl.net Thu Oct 22 14:17:01 2009 From: "c p Mpamhanga chido.mpamhanga,+,gmail.com" To: CCL Subject: CCL: Multi SDF to many files in folder Message-Id: <-40512-091022122358-32462-943p0lG8lT2Wmd2K5i+QEA=server.ccl.net> X-Original-From: "c p Mpamhanga" Date: Thu, 22 Oct 2009 12:23:54 -0400 Sent to CCL by: "c p Mpamhanga" [chido.mpamhanga-*-gmail.com] Hi all, Does anyone have a script to split an SDFfile into single sdfs named after each after each individual molecule as specified in first line of parent multi file? (I have written one but it seems not too robust) Cheers Chi e.g. below files names would be 241.sdf and 355.sdf ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 241 OpenBabel10220916392D 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M END $$$$ 355 OpenBabel10220916392D 22 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M END From owner-chemistry@ccl.net Thu Oct 22 15:57:01 2009 From: "David A. Mannock dmannock^ualberta.ca" To: CCL Subject: CCL: solvation energy in mopac Message-Id: <-40513-091021164200-28792-vDRx32rTofxfz+xZIS8+lQ{=}server.ccl.net> X-Original-From: "David A. Mannock" Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1"; format=flowed Date: Wed, 21 Oct 2009 13:51:42 -0600 Mime-Version: 1.0 Sent to CCL by: "David A. Mannock" [dmannock++ualberta.ca] Andreas, we have talked before about Cosmo-RS..=20 You need to disclose your financial interests in=20 this software when answering messages and where=20 possible suggest alternative free DFT software=20 where similar solutions are available. Many of=20 your answers in this forum seem contain=20 scientific solutions relative to your own product=20 which if I recall was $12K for a small group=20 licence. I think I said to you at the time that=20 even 1/10th of the price for a single person user=20 licence was excessive for academic use. While I=20 have to be realistic about science and the modern=20 business world, personally I understood that this=20 forum was for help of a scientific nature. Maybe=20 the moderators of this forum would care to comment on this policy. David At 12:18 AM 21/10/2009, you wrote: >Sent to CCL by: Andreas Klamt [klamt#%#cosmologic.de] >Dear Daniel, > >as author of COSMO in MOPAC I like to emphazise=20 >that the COSMO in MOPAC is not parameterized for=20 >the quantitative calculation of dG_solv. It is=20 >definitely good for getting the calculations=20 >closer to solvation than just a gasphase=20 >calculation, but for two reasons I recommend=20 >higher levels for optimal calculation of dG_solv: >1) The electrostatics of semi-empirical methods=20 >is usually not very accurate (because this=20 >mostly is not in the target properties of the=20 >parameterizations). At least in AM1, PM3, and=20 >PM5 (we did not test PM6) dipole moments of some=20 >functional groups can be off by one Debye (e.g.=20 >nitro groups) and if the dipole moment is of=20 >that much the solvation energy will be very bad.=20 >This is the reason why I left the semi-empirical=20 >level for quantitative solvation calculations a=20 >few years after developing COSMO in MOPAC. And=20 >most likely this is also why the Minnesota group=20 >developed parameterized charge models based on=20 >semi-empirical methods in order to improve the=20 >SMx models. Since HF is generally overestimating=20 >polarities, this is also not extremely reliable.=20 >The good message is that DFT is very reliable in=20 >that regard, and this quite independent of the=20 >special functional. From my perspective DFT is=20 >currently the method of choice, although for=20 >getting the solvations energies much better than=20 >0.3 kcal/mol one will need even more accurate=20 >methods than DFT. By the way, a semi-emirical=20 >geometry furnished with a single point DFT=20 >calculation can be a very good choice for calculating solvation energies. >2) The second reason is that a dielectric=20 >continuum solvation model alone cannot give the=20 >complete solvation free energies. One needs in=20 >addition "non-electrostatic contributions".=20 >While in the SMx and PCM models these have been=20 >parameterized with many additional, solute and=20 >solvent specific parameters and descriptors, I=20 >have never implemented such non-electrostatic=20 >terms in MOPAC, at least not quantitatively.=20 >MOPAC/COSMO thus does not have these terms.=20 >Instead, I have attacked this question with the=20 >much more rigorous COSMO-RS approach, which=20 >combines COSMO with a statistical thermodynamics=20 >of interacting surfaces (using the COSMO=20 >polarization charges for the quantification of=20 >the interactions) and thus describes solutes and=20 >solvents on the same quantum-chemical footing,=20 >gives enthalpies and entropies, temperature=20 >dependencies, and allows for the treatment of=20 >mixtures. But due to the earlier finding of 1) I=20 >have only developed COSMO-RS quantitatively on=20 >the DFT level. Based on a comparison on ~ 2500=20 >dG_solv predictions (see "On the Performance of=20 >Continuum Solvation Methods. A Comment on=20 >"Universal Approaches to Solvation Modeling"",=20 >Acc. Chem. Res., 2009, 42 (4), pp 489--492) and=20 >on the outcome of the recent SAMPL blindtest (=20 >publications in preparation) I dare to say that=20 >COSMO-RS currently is the most accurate method for the prediction of= dG_solv. > >Andreas > > > >Daniel Glossman-Mitnik dglossman%a%gmail.com schrieb: >>Dear netters: >> >>How should one calculate the solvation energy=20 >>of a given molecule using MOPAC 2009? >>It is enough with doing one calculation in gas=20 >>phase and another in solvent and then >>substracting both heats of formation? >>Any example input related to these questions will be appreciated. >> >>Best regards, >> >>Daniel >> >>**************************************************************************= *********************************** >>Dr. Daniel Glossman-Mitnik: >>Centro de Investigaci=F3n en Materiales Avanzados, SC >>Grupo NANOCOSMOS - Nanotecnolog=EDa=20 >>Computacional, Simulaci=F3n y Modelado Molecular >>Miguel de Cervantes 120 - Complejo Industrial=20 >>Chihuahua - Chihuahua, Chih 31109, Mexico >>Phone: +52 614 4391151 Secretary/FAX: +52 614 4394852 Lab: +52 614 4394805 >>E-mail: daniel.glossman[A]cimav.edu.mx=20 >>=20 >>dglossman[A]gmail.com >>WWW: http://www.cimav.edu.mx/cv/daniel.glossman >>http://blogs.cimav.edu.mx/daniel.glossman >>**************************************************************************= *********************************** > > >-- >PD. Dr. Andreas Klamt >CEO / Gesch=E4ftsf=FChrer >COSMOlogic GmbH & Co. KG >Burscheider Strasse 515 >D-51381 Leverkusen, Germany > >phone +49-2171-731681 >fax +49-2171-731689 >e-mail klamt*_*cosmologic.de >web www.cosmologic.de > >HRA 20653 Landgericht Koeln, GF: Dr. Andreas Klamt >Komplementaer: COSMOlogic Verwaltungs GmbH >HRB 49501 Landgericht Koeln, GF: Dr. Andreas Klamt > > > >-http://www.ccl.net/chemistry/sub_unsub.shtmlConferences:=20 >http://server.ccl.net/chemistry/announcements/conferences/> > From owner-chemistry@ccl.net Thu Oct 22 16:48:00 2009 From: "Wolf-D. Ihlenfeldt wdi^^xemistry.com" To: CCL Subject: CCL: Multi SDF to many files in folder Message-Id: <-40514-091022163545-32694-Qw0ZmFsuct8Yi8MCTfh6OQ{=}server.ccl.net> X-Original-From: "Wolf-D. Ihlenfeldt" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII" Date: Thu, 22 Oct 2009 22:27:48 +0200 MIME-Version: 1.0 Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi-.-xemistry.com] Minimal Cactvs script (www.xemistry.com, free for academia): --- snip --- set fh [molfile open "bigfile.sdf"] molfile loop $fh eh { molfile backspace $fh molfile copy $fh "[ens get $eh E_NAME].sdf" } molfile close all --- snip --- This will split the file in byte-identical fashion without interpretation. And it will work correctly in more complex cases, such as $$$$ in data lines, where simple string match procedures fail (and Babel chokes on these, too, last time I checked). > > > Sent to CCL by: "c p Mpamhanga" [chido.mpamhanga-*-gmail.com] > Hi all, > > Does anyone have a script to split an SDFfile into single sdfs named > after each after each individual molecule as specified in first line of > parent multi file? (I have written one but it seems not too robust) > > Cheers > > Chi > > e.g. below files names would be 241.sdf and 355.sdf > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > 241 > OpenBabel10220916392D > > 20 20 0 0 0 0 0 0 0 0999 V2000 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 N 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 N 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 O 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 O 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 N 0 0 0 0 0 > 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 > 1 2 1 0 0 0 > 2 3 1 0 0 0 > 3 4 1 0 0 0 > 3 6 1 0 0 0 > 4 5 1 0 0 0 > 6 7 1 0 0 0 > 7 8 1 0 0 0 > 8 9 1 0 0 0 > 9 10 2 0 0 0 > 9 11 1 0 0 0 > 11 16 1 0 0 0 > 11 12 2 0 0 0 > 12 13 1 0 0 0 > 13 14 2 0 0 0 > 13 20 1 0 0 0 > 14 15 1 0 0 0 > 14 19 1 0 0 0 > 15 16 2 0 0 0 > 16 17 1 0 0 0 > 17 18 1 0 0 0 > M END > $$$$ > 355 > OpenBabel10220916392D > > 22 23 0 0 0 0 0 0 0 0999 V2000 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 N 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 O 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 O 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 1 2 1 0 0 0 > 2 3 1 0 0 0 > 3 4 1 0 0 0 > 3 6 1 0 0 0 > 4 5 1 0 0 0 > 6 7 1 0 0 0 > 7 8 1 0 0 0 > 8 9 1 0 0 0 > 9 10 2 0 0 0 > 9 11 1 0 0 0 > 11 16 1 0 0 0 > 11 12 1 0 0 0 > 11 17 1 0 0 0 > 12 13 1 0 0 0 > 13 14 1 0 0 0 > 14 15 1 0 0 0 > 15 16 1 0 0 0 > 17 22 1 0 0 0 > 17 18 1 0 0 0 > 18 19 1 0 0 0 > 19 20 1 0 0 0 > 20 21 1 0 0 0 > 21 22 1 0 0 0 > M END> To recover the email address of the author of the message, please > change From owner-chemistry@ccl.net Thu Oct 22 20:53:00 2009 From: "Zsolt Zsoldos zsolt-.-simbiosys.ca" To: CCL Subject: CCL: Multi SDF to many files in folder Message-Id: <-40515-091022120733-1234-N+VUxF7tiQkQYi11YMx0+A . server.ccl.net> X-Original-From: Zsolt Zsoldos Content-Type: multipart/mixed; boundary=00504502cbf4eaa28b04768b3ff4 Date: Thu, 22 Oct 2009 15:39:11 -0400 MIME-Version: 1.0 Sent to CCL by: Zsolt Zsoldos [zsolt~!~simbiosys.ca] --00504502cbf4eaa28b04768b3ff4 Content-Type: text/plain; charset=ISO-8859-1 Hi Chi, The attached bash script (works on linux or most Unix systems) does the heart of what you need, i.e. it extracts a specific molecule given by the index, i.e. the n-th molecule into a file-name you supply. You may need to modify it to suit your needs or call it in a loop if you want all the molecules extracted. Note, it also works for mol2 and tma formats. Best regards, Zsolt On Thu, Oct 22, 2009 at 12:23 PM, c p Mpamhanga chido.mpamhanga,+,gmail.com wrote: > > Sent to CCL by: "c p Mpamhanga" [chido.mpamhanga-*-gmail.com] > Hi all, > > Does anyone have a script to split an SDFfile into single sdfs named after each after each individual molecule as specified in first line of parent multi file? (I have written one but it seems not too robust) > > Cheers > > Chi > > e.g. below files names would be 241.sdf and 355.sdf > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > 241 > OpenBabel10220916392D > > 20 20 0 0 0 0 0 0 0 0999 V2000 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 N 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 N 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 O 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 O 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 N 0 0 0 0 0 > 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 > 1 2 1 0 0 0 > 2 3 1 0 0 0 > 3 4 1 0 0 0 > 3 6 1 0 0 0 > 4 5 1 0 0 0 > 6 7 1 0 0 0 > 7 8 1 0 0 0 > 8 9 1 0 0 0 > 9 10 2 0 0 0 > 9 11 1 0 0 0 > 11 16 1 0 0 0 > 11 12 2 0 0 0 > 12 13 1 0 0 0 > 13 14 2 0 0 0 > 13 20 1 0 0 0 > 14 15 1 0 0 0 > 14 19 1 0 0 0 > 15 16 2 0 0 0 > 16 17 1 0 0 0 > 17 18 1 0 0 0 > M END > $$$$ > 355 > OpenBabel10220916392D > > 22 23 0 0 0 0 0 0 0 0999 V2000 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 N 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 O 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 O 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 0.0000 0.0000 0.0000 C 0 0 0 0 0 > 1 2 1 0 0 0 > 2 3 1 0 0 0 > 3 4 1 0 0 0 > 3 6 1 0 0 0 > 4 5 1 0 0 0 > 6 7 1 0 0 0 > 7 8 1 0 0 0 > 8 9 1 0 0 0 > 9 10 2 0 0 0 > 9 11 1 0 0 0 > 11 16 1 0 0 0 > 11 12 1 0 0 0 > 11 17 1 0 0 0 > 12 13 1 0 0 0 > 13 14 1 0 0 0 > 14 15 1 0 0 0 > 15 16 1 0 0 0 > 17 22 1 0 0 0 > 17 18 1 0 0 0 > 18 19 1 0 0 0 > 19 20 1 0 0 0 > 20 21 1 0 0 0 > 21 22 1 0 0 0 > M END -- Zsolt Zsoldos --00504502cbf4eaa28b04768b3ff4 Content-Type: test/plain; name="extract_mol.sh" Content-Disposition: attachment; filename="extract_mol.sh" Content-Transfer-Encoding: base64 X-Attachment-Id: f_g13wxbsh0 IyEvYmluL3NoCgppZiBbICQjIC1uZSAzIF0KdGhlbgogICAgZWNobyAiVXNhZ2U6ICQwIG1vbF9z ZXRfZmlsZSBtb2xfaW5kZXggb3V0X2ZpbGUiCiAgICBlY2hvICIgICAgVGhpcyB3aWxsIGV4dHJh Y3QgJ21vbF9pbmRleCd0aCBtb2xlY3VsZSBmcm9tIGEgZmlsZSAoZmlyc3QgbW9sID0gMSkuIgog ICAgZWNobyAiICAgIFRoZSB0aGUgZm9sbG93aW5nIGZpbGVzIHR5cGVzIGFyZSBhY2NlcHRlZDoi CiAgICBlY2hvICIgICAgc2RfZmlsZTogLnNkIC5zZGYgLlNEIC5TREYgIgogICAgZWNobyAiICAg IHRtYTogLnRtYSAuVE1BIgogICAgZWNobyAiICAgIG1vbDI6IC5tb2wyIC5NT0wyIgogICAgZXhp dApmaQoKaWYgWyAhIC1yICQxIF0KdGhlbgogICAgZWNobyAiIEVSUk9SOiBjYW5ub3QgcmVhZCAk MSIKICAgIGV4aXQKZmkKCklTX1RNQT1gZWNobyAkMSB8IGVncmVwIC1lICdcLlRNQSR8XC50bWEk J2AKSVNfU0RGPWBlY2hvICQxIHwgZWdyZXAgLWUgJ1wuU0RGJHxcLnNkZiR8XC5zZCR8XC5TRCQn YApJU19NT0wyPWBlY2hvICQxIHwgZWdyZXAgLWUgJ1wubW9sMiR8XC5tb2wyJCdgCgppZiBbIC1u ICIke0lTX1NERn0iIF07IHRoZW4KICAgIGVjaG8gInByb2Nlc3Npbmcgc2QgZmlsZSIKICAgIGNh dCAkMSB8IGF3ayAtdiBpbmQ9JDIgJ0JFR0lOe2N1cj0xO30ge2lmICggY3VyID09IGluZCApIHBy aW50O30gL1wkXCRcJFwkL3tjdXIrK30gJyA+ICQzCmVsaWYgWyAtbiAiJHtJU19UTUF9IiBdOyB0 aGVuCiAgICBlY2hvICJwcm9jZXNzaW5nIHRtYSBmaWxlIgogICAgY2F0ICQxIHwgYXdrIC12IGlu ZD0kMiAnQkVHSU57Y3VyPTA7fSAvXlRNQXYve2N1cisrfSB7aWYgKCBjdXIgPT0gaW5kICkgcHJp bnQ7fSAnID4gJDMKZWxpZiBbIC1uICIke0lTX01PTDJ9IiBdOyB0aGVuCiAgICBlY2hvICJwcm9j ZXNzaW5nIG1vbDIgZmlsZSIKICAgIGNhdCAkMSB8IGF3ayAtdiBpbmQ9JDIgJ0JFR0lOe2N1cj0w O30gL15APFRSSVBPUz5NT0xFQ1VMRS97Y3VyKyt9IHtpZiAoIGN1ciA9PSBpbmQgKSBwcmludDt9 ICcgPiAkMwplbHNlCiAgICBlY2hvICJFUlJPUiB1bnJlY29nbml6ZWQgZmlsZSB0eXBlISIKZmkK Cgo= --00504502cbf4eaa28b04768b3ff4--