[BlueObelisk-discuss] OK, bragging -- CIP

John Mayfield

2017-04-21 12:09:30 UTC

Thanks for the acknowledgments, let me know where Wolf and I can send the
invoices for our consulting fees. ;-)

- John

Post by Robert Hanson
570 lines; 40 methods.
https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/
Jmol/src/org/jmol/symmetry/CIPChirality.java
no parallel chirality paths (Mata)
not processing inositols correctly
no lone-pair business (S, P, imines)
standard E/Z, R/S, r/s only; no allenes, no planar asymmetry
(2R,3r,4S)-2,3,4-trichloropentane.mol//RrS
(2R,3s,4S)-2,3,4-trichloropentane.mol//RsS
(2R,3r,4R,5s,6R)-2,6-dichloro-3,5-bis[(1S)-1-chloroethyl]
heptan-4-ol_2d.sdf
(2R,3r,4R,5s,6R)-2,6-dichloro-3,5-bis[(1S)-1-chloroethyl]
heptan-4-ol_3d.sdf
(2R,3s,4S,6R)-2,6-dichloro-5-[(1R)-1-chloroethyl]-3-[(1S)-1-
chloroethyl]heptan-4-ol_2d.sdf
(2R,3s,4S,6R)-2,6-dichloro-5-[(1R)-1-chloroethyl]-3-[(1S)-1-
chloroethyl]heptan-4-ol_3d.sdf
(2R,3R,4R,5S,6R)-2,3,4,5,6-pentachloroheptanedioic_acid_2d.mol//RSRRR
(2R,3R,4R,5S,6R)-2,3,4,5,6-pentachloroheptanedioic_acid_2d.sdf//RSRRR
(2R,3R,4R,5S,6R)-2,3,4,5,6-pentachloroheptanedioic_acid_3d.sdf//RSRRR
(2R,3R,4S,5S,6R)-2,3,4,5,6-pentachloroheptanedioic_acid_3d.mol//RSSRR
(1s,4s)-1,4-dimethylcyclohexane.mol//ss
(1r,4r)-1,4-dimethylcyclohexane.mol//rr
(1r,4r)-4-bromo-4-methylcyclohexan-1-amine.mol//rr
(1s,4s)-4-bromo-4-methylcyclohexan-1-amine.mol//ss
(1r,3r)-cyclobutane-1,3-diol.mol//rr
(1s,3s)-cyclobutane-1,3-diol.mol//ss
two_pairs_of_enantiomeric_ligands.mol//SRSR
(2R,3r,4S)-2,3,4-trichloropentane.mol//RrS
(2R,3s,4S)-2,3,4-trichloropentane.mol//RsS
(2R,3r,4R,5s,6R)-2,6-dichloro-3,5-bis[(1S)-1-chloroethyl]
heptan-4-ol_2d.sdf
(2R,3r,4R,5s,6R)-2,6-dichloro-3,5-bis[(1S)-1-chloroethyl]
heptan-4-ol_3d.sdf
(2R,3s,4S,6R)-2,6-dichloro-5-[(1R)-1-chloroethyl]-3-[(1S)-1-
chloroethyl]heptan-4-ol_2d.sdf
(2R,3s,4S,6R)-2,6-dichloro-5-[(1R)-1-chloroethyl]-3-[(1S)-1-
chloroethyl]heptan-4-ol_3d.sdf
(2R,3R,4R,5S,6R)-2,3,4,5,6-pentachloroheptanedioic_acid_2d.mol//RSRRR
(2R,3R,4R,5S,6R)-2,3,4,5,6-pentachloroheptanedioic_acid_2d.sdf//RSRRR
(2R,3R,4R,5S,6R)-2,3,4,5,6-pentachloroheptanedioic_acid_3d.sdf//RSRRR
(2R,3R,4S,5S,6R)-2,3,4,5,6-pentachloroheptanedioic_acid_3d.mol//RSSRR
(1R,2R)-2-chlorocyclohexanol_2d.mol
(1R,2R)-2-chlorocyclohexanol_2d_noH.mol
(1R,2R)-2-chlorocyclohexanol_3d.mol
(1R,2R)-2-chlorocyclohexanol_3d_noH.mol
(1R,2R,4R,5R)-cyclohexane-1,2,3,4,5-pentol_2d_noH.mol//RRRR
(1R,2R,4R,5R)-cyclohexane-1,2,3,4,5-pentol_3d.mol//RRRR
(1S,5R)-bicyclo[3.1.0]hex-2-ene_2D.mol//SZZR
(1S,5R)-bicyclo[3.1.0]hex-2-ene_3D.mol//SZZR
(2R,3S,4R,5R,6S)-3-(2-bromoethyl)-1-chloro-2,6,7-trifluoro-5-(2-iodoethyl)
heptan-4-ol_2D.mol//SRRSR
(2R,3S,4R,5R,6S)-3-(2-bromoethyl)-1-chloro-2,6,7-trifluoro-5-(2-iodoethyl)
heptan-4-ol_3D.mol//SRRSR
(2R,3S,4S,5R,6S)-3-(2-bromoethyl)-1-chloro-2,6,7-trifluoro-5-(2-iodoethyl)
heptan-4-ol_2D.mol//SRSSR
(2R,3S,4S,5R,6S)-3-(2-bromoethyl)-1-chloro-2,6,7-trifluoro-5-(2-iodoethyl)
heptan-4-ol_3D.mol//SRSSR
(2S,4aS,8aS)-8a-chloro-2-fluoro-decahydronaphthalen-4a-ol.sdf
(4aR,8aS)-8a-methyl-octahydro-1H-2-benzopyran.sdf
one-R-one-S.sdf
_1R,2R_-2-__S_-chloro_fluoro_methyl_cyclohexan-1- ol.sdf
_2R,3R_-3-methylpentan-2-ol.sdf
_2R,3S_-3-methylpentan-2-ol.sdf
beta-eudesmol.sdf
beta-eudesmol_3d.sdf
gibberellin_3D_new.mol//RRSSSSRS
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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