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From: <drc@ma...>  20050117 17:11:34

Hi, I=92ve just finished an update to iBabel, This is an Applescript Studio app= lication that=20 provides a frontend for a variety of Cheminformatics tools. To date these = include=20 file conversion, SMARTS searching, overlaying using OpenBabel, a 2D viewer = using=20 JChempaint, a 3D molecule viewer using Jmol. As an alternative Marvin can b= e=20 used for both 2D and 3D display. A detailed description can be found here: http://www.macinchem.fsnet.co.uk/iBabel.pdf The application can be found here: http://ww.macinchem.fsnet.co.uk/Public.sit Neither of these links is available from the website yet, since I=92d appre= ciate any=20 feedback before doing so. It requires MacOSX, but if you don=92t have access you can always read the = manual=20 and see what you are missing ? Chris =20 Whatever you Wanadoo: http://www.wanadoo.co.uk/time/ This email has been checked for most known viruses  find out more at: http= ://www.wanadoo.co.uk/help/id/7098.htm 
From: Nicolas Vervelle <nvervell@cl...>  20050117 05:50:45

I think :  A point is part of the plane P if : (x  xC) * xN + (y  yC) * yN + (z  zC) * zN = 0  A point is part of the line going through Q and perpendicular to P if it exists n so that : (x  xQ) = n * xN and (y  yQ) = n * yN and (z  zQ) = n * zN. So to find n : (n * xN + xQ  xC) * xN + ... = 0 And then (x, y, z). Hope my gemetry is still good (long time ago) and it helps Nicolas  Original Message  From: "Miguel" <miguel@...> To: <jmolusers@...> Sent: Monday, January 17, 2005 4:41 AM Subject: [Jmolusers] 3D geometry help needed I need help solving a 3D geometry problem. Detail ====== I have a plane P defined by a point C and normal vector N. (I also have a vector that lies in the plane, if that is useful) On the plane is a circle centered at point C with radius R. I have another point Q that is at an arbitrary point in 3space (probably off of the plane P, but perhaps lying in the plane). I need to find the point on the circle that is the farthest from Q. My thinking is as follows: 1. find the point on the plane P that is closest to Q, call it Pq 2. create a vector from Pq to C 3. normalize that vector 4. scale the vector by the radius R 5. add the vector to C Q: Is my approach OK, or is there a better way to solve this problem? I can do steps 2 through 5 ... but I do not know how to do step 1. Q: Given a plane defined by a point and a vector (either normal or in the plane), how do I find the point Pq in the plane that is closest to a point Q that may or may not be off of the plane? Thanks, Miguel  The SF.Net email is sponsored by: Beat the postholiday blues Get a FREE limited edition SourceForge.net tshirt from ThinkGeek. It's fun and FREE  well, almost....http://www.thinkgeek.com/sfshirt _______________________________________________ Jmolusers mailing list Jmolusers@... https://lists.sourceforge.net/lists/listinfo/jmolusers 
From: Warren DeLano <warren@de...>  20050117 04:36:42

Miguel, Not sure this is the most efficient, but it should work: 1. subtract Q from C to get D. 2. project D onto N to get E. 3. add E to D to get a vector F that runs from Pq to C. 4. normalize F. 5. scale F by R. 6. add F to C to get the point you want. Cheers, Warren  Warren L. DeLano, Ph.D. Principal Scientist . DeLano Scientific LLC . 400 Oyster Point Blvd., Suite 213 . South San Francisco, CA 94080 . Biz:(650)8720942 Tech:(650)8720834 . Fax:(650)8720273 Cell:(650)3461154 . mailto:warren@... > Original Message > From: jmolusersadmin@... > [mailto:jmolusersadmin@...] On Behalf Of Miguel > Sent: Sunday, January 16, 2005 7:41 PM > To: jmolusers@... > Subject: [Jmolusers] 3D geometry help needed > > I need help solving a 3D geometry problem. > > Detail > ====== > > I have a plane P defined by a point C and normal vector N. (I > also have a vector that lies in the plane, if that is useful) > On the plane is a circle centered at point C with radius R. > > I have another point Q that is at an arbitrary point in > 3space (probably off of the plane P, but perhaps lying in > the plane). I need to find the point on the circle that is > the farthest from Q. > > My thinking is as follows: > > 1. find the point on the plane P that is closest to Q, call > it Pq 2. create a vector from Pq to C 3. normalize that > vector 4. scale the vector by the radius R 5. add the vector to C > > Q: Is my approach OK, or is there a better way to solve this problem? > > > I can do steps 2 through 5 ... but I do not know how to do step 1. > > Q: Given a plane defined by a point and a vector (either > normal or in the plane), how do I find the point Pq in the > plane that is closest to a point Q that may or may not be off > of the plane? > > > > Thanks, > Miguel > > > > > >  > The SF.Net email is sponsored by: Beat the postholiday blues > Get a FREE limited edition SourceForge.net tshirt from ThinkGeek. > It's fun and FREE  well, almost....http://www.thinkgeek.com/sfshirt > _______________________________________________ > Jmolusers mailing list > Jmolusers@... > https://lists.sourceforge.net/lists/listinfo/jmolusers > 
From: Warren DeLano <warren@de...>  20050117 04:36:36

Miguel, Not sure this is the most efficient, but it should work: 1. subtract Q from C to get D. 2. project D onto N to get E. 3. add E to D to get a vector F that runs from Pq to C. 4. normalize F. 5. scale F by R. 6. add F to C to get the point you want. Cheers, Warren  Warren L. DeLano, Ph.D. Principal Scientist . DeLano Scientific LLC . 400 Oyster Point Blvd., Suite 213 . South San Francisco, CA 94080 . Biz:(650)8720942 Tech:(650)8720834 . Fax:(650)8720273 Cell:(650)3461154 . mailto:warren@... > Original Message > From: jmolusersadmin@... > [mailto:jmolusersadmin@...] On Behalf Of Miguel > Sent: Sunday, January 16, 2005 7:41 PM > To: jmolusers@... > Subject: [Jmolusers] 3D geometry help needed > > I need help solving a 3D geometry problem. > > Detail > ====== > > I have a plane P defined by a point C and normal vector N. (I > also have a vector that lies in the plane, if that is useful) > On the plane is a circle centered at point C with radius R. > > I have another point Q that is at an arbitrary point in > 3space (probably off of the plane P, but perhaps lying in > the plane). I need to find the point on the circle that is > the farthest from Q. > > My thinking is as follows: > > 1. find the point on the plane P that is closest to Q, call > it Pq 2. create a vector from Pq to C 3. normalize that > vector 4. scale the vector by the radius R 5. add the vector to C > > Q: Is my approach OK, or is there a better way to solve this problem? > > > I can do steps 2 through 5 ... but I do not know how to do step 1. > > Q: Given a plane defined by a point and a vector (either > normal or in the plane), how do I find the point Pq in the > plane that is closest to a point Q that may or may not be off > of the plane? > > > > Thanks, > Miguel > > > > > >  > The SF.Net email is sponsored by: Beat the postholiday blues > Get a FREE limited edition SourceForge.net tshirt from ThinkGeek. > It's fun and FREE  well, almost....http://www.thinkgeek.com/sfshirt > _______________________________________________ > Jmolusers mailing list > Jmolusers@... > https://lists.sourceforge.net/lists/listinfo/jmolusers > 
From: Miguel <miguel@jm...>  20050117 03:41:38

I need help solving a 3D geometry problem. Detail =3D=3D=3D=3D=3D=3D I have a plane P defined by a point C and normal vector N. (I also have a= vector that lies in the plane, if that is useful) On the plane is a circl= e centered at point C with radius R. I have another point Q that is at an arbitrary point in 3space (probably= off of the plane P, but perhaps lying in the plane). I need to find the point on the circle that is the farthest from Q. My thinking is as follows: 1. find the point on the plane P that is closest to Q, call it Pq 2. create a vector from Pq to C 3. normalize that vector 4. scale the vector by the radius R 5. add the vector to C Q: Is my approach OK, or is there a better way to solve this problem? I can do steps 2 through 5 ... but I do not know how to do step 1. Q: Given a plane defined by a point and a vector (either normal or in the= plane), how do I find the point Pq in the plane that is closest to a poin= t Q that may or may not be off of the plane? Thanks, Miguel 