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cycloheptane (conformation two)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cycloheptane2.html6 May 2024: university of cambridge. cycloheptane (conformation two). SMILES. C1CCCCCC1. Canonical SMILES. C1CCCCCC1. InChI. InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2. AuxInfo=1/0/N:1,2,7,3,6,4,5/E:(1,2,3,4,5,6,7)/rA:7nCCCCCCC/rB:s1;s2;s3;s4;s5;s1s6;/rC:-.7127,.5376 -
practical four: molecular dynamics
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac4.html6 May 2024: university of cambridge. practical four: molecular dynamics. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Four: Molecular Dynamics -
chemists in the academic world
https://www-jmg.ch.cam.ac.uk/data/c2k/people/applet.html6 May 2024: university of cambridge. chemists in the academic world. Chemists in the Academic World. Sorry, your browser does not support Java. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
DBND
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/dbnd.html6 May 2024: university of cambridge. DBND. DBND. DBND a b. This command breaks the bond between atoms a and b and fills the valency of each with a hydrogen, directed along the broken bond. This inevitably gives a rather strained structure. Acca and Acca -
LROT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/lrot.html6 May 2024: university of cambridge. LROT. LROT. LROT a b c d. This command must be followed by four integers. The integers are atom numbers that define a torsion bond. All values of this angle will be listed to the log file. Acca and Acca documentation: -
decalin (trans)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/transdecalin.html6 May 2024: university of cambridge. decalin (trans). SMILES. [H][C@@]12[C@](CCCC2)([H])CCCC1. Canonical SMILES. C1CCC2CCCCC2C1. InChI. InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-. -
SBCF
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/sbcf.html6 May 2024: university of cambridge. SBCF. SBCF. SBCF filename. This command gives the filename for a substructure constraints file. It is used with the CHNG command. There can only be one. SBCF. command in any command file, and so it can be anywhere in the file -
galactose
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/galactose.html6 May 2024: university of cambridge. galactose. Notes D-Galactose is a common naturally-occuring sugar. SMILES. O[C@H]1[C@@H](CO)O[C@H](O)[C@H](O)[C@H]1O. Canonical SMILES. InChI. InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1. -
HH2O
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/hh2o.html6 May 2024: university of cambridge. HH2O. HH2O. HH2O. This command takes the isolated oxygen atoms which are often found in PDB files, and adds hydrogens to them to form waters. It checks if there are isolated hydrogens within 1.1 Å and joins these up if two -
BNDO
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/bndo.html6 May 2024: university of cambridge. BNDO. BNDO. BNDO a b c. This command must be followed by three integers. The first two integers must be atom numbers, and the third integer is the new bond order which is required between them. A bond must already exist -
bicyclo[2.2.2]octane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/bicyclooctane.html6 May 2024: university of cambridge. bicyclo[2.2.2]octane. SMILES. [H][C@@]1(CC2)CC[C@]2([H])CC1. Canonical SMILES. C1CC2CCC1CC2. InChI. InChI=1/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+. AuxInfo=1/0/N:8,4,5,7,1,3,6,2/E:(1,2,3,4,5,6)(7,8)/rA:10nCCCCCCCCHH/rB -
DEBG
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/debg.html6 May 2024: university of cambridge. DEBG. DEBG. DEBG. a. The. DEBG. command controls the amount of information being written to the. COMFL.log. file. Can only have one number for each. DEBG. command, but can have any number of DEBG lines. DEBG 1 Reading and -
Amino Acids
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/amino/6 May 2024: university of cambridge. Amino Acids. Leu. L. (CH. 3. ). 2. CHCH. 2. Ile. I. CH. 3. CH. 2. CH(CH. 3. ). Tyr. Y. HOC. 6. H. 4. CH. 2. Trp. W. Indole-CH. 2. Thr. T. CH. 3. CH(OH). Met. M. CH. 3. SCH. 2. CH. 2. Asn. N. H. 2. NCOCH. 2. Gln. Q. H. 2. -
macroModel update
https://www-jmg.ch.cam.ac.uk/cil/SGTL/NewBmin.html6 May 2024: university of cambridge. macroModel update. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. MacroModel Update. If you do not understand any -
DBLE
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/dble.html6 May 2024: university of cambridge. DBLE. DBLE. DBLE a b c d. This command replaces an sp3 atom with an sp2 atom. The first number is the atom number of an sp3 carbon atom, which will be turned into an sp2 carbon atom. The second and third numbers (b and c) -
List of pictures
https://www-jmg.ch.cam.ac.uk/data/molecules/pictureindex.html6 May 2024: university of cambridge. List of pictures. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
cyclohexane (boat)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexaneboat.html6 May 2024: university of cambridge. cyclohexane (boat). SMILES. C1CCCCC1. Canonical SMILES. C1CCCCC1. InChI. InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2. -
ROTA
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/rota.html6 May 2024: university of cambridge. ROTA. ROTA. ROTA a b theta. This command must be followed by two integers and a floating point number. The integers are atom numbers that define a torsion bond. This bond must not be cyclic, although the program does not -
ADDA
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/adda.html6 May 2024: university of cambridge. ADDA. ADDA. ADDA a b c d. This command must be followed by four integers. The integers are atom numbers. A new atom, of type 3, will be added at the centre of the atoms listed, and at the end of the MacroModel data file. The -
FLTD
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/fltd.html6 May 2024: university of cambridge. FLTD. FLTD. FLTD a b c maxdist. This command filters out all structures for which the two atoms numbered a and b are either above or below a certain distance apart. The. FLTD. command must be followed by three integers and -
SROT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/srot.html6 May 2024: university of cambridge. SROT. SROT. SROT a b c d theta. This command must be followed by four integers and a floating point number. The integers are atom numbers that define a torsion bond. This bond must not be cyclic, although the program does -
alphabetical list of countries
https://www-jmg.ch.cam.ac.uk/data/c2k/c2knation.html6 May 2024: university of cambridge. alphabetical list of countries. c2k - Alphabetical List of Countries. Total number of countries: 138. Total number of departments: 1857. Democratic Republic of the Congo 1. United States of America 642. Zimbabwe 1. Goodman -
FLIP
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/flip.html6 May 2024: university of cambridge. FLIP. FLIP. FLIP. a b c d e. FLIP. must be followed by five integers, defining how a chiral centre is to be changed. The first integer is the atom number of the centre to be inverted, the second and third are two atoms which -
countries in order of number of departments
https://www-jmg.ch.cam.ac.uk/data/c2k/c2knumber.html6 May 2024: university of cambridge. countries in order of number of departments. c2k - Countries in Order of Number of Departmnets. Total number of countries: 138. Total number of departments: 1857. United States of America 642. Democratic Republic. of the -
cyclohexa 1,3 diene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexa13diene.html6 May 2024: university of cambridge. cyclohexa 1,3 diene. SMILES. C1=CCCC=C1. Canonical SMILES. C1CC=CC=C1. InChI. InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2. -
DROT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/drot.html6 May 2024: university of cambridge. DROT. DROT. DROT a b c d theta1 theta2. This command does a crude conformation search, systematically twisting around two torsion angles. Twist a-b in increments of Theta1 and c-d in increments of Theta2 to create all -
cyclohexa 1,4 diene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexa14diene.html6 May 2024: university of cambridge. cyclohexa 1,4 diene. SMILES. C1C=CCC=C1. Canonical SMILES. C1C=CCC=C1. InChI. InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2. AuxInfo=1/0/N:2,3,1,4,6,5/E:(1,2,5,6)(3,4)/rA:6nCCCCCC/rB:s1;d2;s3;s4;s1d5;/rC:-.7145,.4125,0;-.7145,- -
List of structures
https://www-jmg.ch.cam.ac.uk/data/molecules/structureindex.html6 May 2024: university of cambridge. List of structures. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
cyclooctene (trans)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/transcyclooctene.html6 May 2024: university of cambridge. cyclooctene (trans). SMILES. C1=CCCCCCC/1. Canonical SMILES. C1CCCC=CCC1. InChI. InChI=1/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1+. AuxInfo=1/0/N:1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)/rA:8nCCCCCCCC/rB:d1;s1;s2;s3;s5;s4;s6s7 -
notes for new users
https://www-jmg.ch.cam.ac.uk/cil/SGTL/newuser.html6 May 2024: university of cambridge. notes for new users. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Notes for New Users. Your account will give you -
index of names
https://www-jmg.ch.cam.ac.uk/data/molecules/nameindex.html6 May 2024: university of cambridge. index of names. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
methylcyclohexane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/methylcyclohexane.html6 May 2024: university of cambridge. methylcyclohexane. SMILES. CC1CCCCC1. Canonical SMILES. CC1CCCCC1. InChI. InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3. -
Solubility Simulator
https://www-jmg.ch.cam.ac.uk/tools/magnus/solubility.html6 May 2024: university of cambridge. Solubility Simulator. Solubility Simulator. Sorry, your browser does not support Java. Enter values for either Si (intrinsic solubility) or Saq (aqueous solubility), for Ka (compulsory), and for either Kw or the temperature -
RRF
https://www-jmg.ch.cam.ac.uk/cil/SGTL/rrf.html6 May 2024: university of cambridge. RRF. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Root Rational Fraction Program (RRF). A calculator program for -
metolachlor
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/metolachlor.html6 May 2024: university of cambridge. metolachlor. Alternate names aS,5S metolachlor. Notes Metolachlor is a pesticide which has a chiral centre and also shows axial chirality. The latter does no appear to have a big effect on its activity, but the S form is -
cycloctatetraene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cycloctatetraene.html6 May 2024: university of cambridge. cycloctatetraene. SMILES. C1=C/C=CC=C/C=C1. Canonical SMILES. C1=CC=CC=CC=C1. InChI. InChI=1/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-. -
general chemistry journals
https://www-jmg.ch.cam.ac.uk/data/c2k/cj/general.html6 May 2024: university of cambridge. general chemistry journals. General. Chemicke Zvesti; published under the auspices of the Slovak Academy of Sciences, the Slovak Chemical Society and the Faculty of Chemistry, Tomas Bata University, Zlin). was Chemistry in -
tamiflu
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/tamiflu.html6 May 2024: university of cambridge. tamiflu. Alternate names. oseltamivir. Literature. Tamiflu is a treatment for flu, which inhibits neuraminidase. Review:. The synthetic development of the anti-influenza neuraminidase inhibitor oseltamivir phosphate (Tamiflu) -
indigo unix notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/UnixNotes.html6 May 2024: university of cambridge. indigo unix notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Indigo Unix Notes. Indigos run a windowing system, -
#sketchBINOL
https://www-jmg.ch.cam.ac.uk/publications/sketchBINOL_3D.html6 May 2024: university of cambridge. sketchBINOL. How best to sketch BINOL, and BINOL-derived catalysts, to illustrate how its shape can transfer stereogenic information to substrates? The above diagram is consistent with the view of BINOL we have used in:. 2005 -
WRIT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/writ.html6 May 2024: university of cambridge. WRIT. WRIT. This command takes no arguments. It writes a structure to the output file in its current state. Every command file ends with an implicit. WRIT. , so there is no need to use this command unless the output file -
artemisinin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/artemisinin.html6 May 2024: university of cambridge. artemisinin. SMILES. C[C@@H]1CC[C@]2([H])[C@]34[C@@]1([H])CC[C@@](OO4)(C)O[C@H]3OC([C@@H]2C)=O. Canonical SMILES. CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C23OO4. InChI. InChI=1/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18 -
MInChI
https://www-jmg.ch.cam.ac.uk/data/molecules/minchi.html6 May 2024: university of cambridge. MInChI. The name MInChI now refers to the Mixture InChI. This Java code generates MInChI from InChI and vice versa. It may be used under the terms of the Artistic License. import java.io.; / This class turns an InChI string -
mailing list
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/accamail.html6 May 2024: university of cambridge. mailing list. Mailing List. If you want to receive the latest information about 'Acca' send an E-mail to jmg11@cam.ac.uk with the word 'ACCA' in the subject line. You will then be E-mailed of major updates, and of bug-reports -
JOIN
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/join.html6 May 2024: university of cambridge. JOIN. JOIN. JOIN a b c d e f maxdist. The. JOIN. command must be followed by six integers and one floating point number. The command takes two C-H bonds, and turns them into a C-C bond, if the carbon atoms are separated by -
practical six: databases
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac6.html6 May 2024: university of cambridge. practical six: databases. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Six: Databases. (1) Searching the -
chemistry in the rest of the world
https://www-jmg.ch.cam.ac.uk/data/c2k/world.html6 May 2024: university of cambridge. chemistry in the rest of the world. c2k - Chemistry in the Rest of the World. The Rest of the World. This index and the programs used to maintain it are developed in the Goodman Group. All links checked: October 2019. The -
index of canonical SMILES
https://www-jmg.ch.cam.ac.uk/data/molecules/smilesindex.html6 May 2024: university of cambridge. index of canonical SMILES. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
cyclohexane (twist boat)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexanetwistboat.html6 May 2024: university of cambridge. cyclohexane (twist boat). SMILES. C1CCCCC1. Canonical SMILES. C1CCCCC1. InChI. InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2. -
upgrade 1997
https://www-jmg.ch.cam.ac.uk/cil/SGTL/upgrade97.html6 May 2024: university of cambridge. upgrade 1997. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Upgrade 1997. Some of the Silicon Graphics Teaching
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