| 1 |
wdelano |
21 |
FreeMOL Design Document |
| 2 |
|
|
|
| 3 |
|
|
Goal: |
| 4 |
|
|
|
| 5 |
|
|
Aggregate a small set open-source software projects together into a |
| 6 |
|
|
maintainable form which can support integration with PyMOL and other |
| 7 |
|
|
interactive applications via platform-specific binary distributions. |
| 8 |
|
|
|
| 9 |
|
|
Structure: |
| 10 |
|
|
|
| 11 |
|
|
"src" top-level directory with a set of subdirectories containing |
| 12 |
|
|
source code for the various FreeMOL packages |
| 13 |
|
|
|
| 14 |
|
|
"freemol" top-level directory is a prototype framework for holding |
| 15 |
|
|
executables and other required runtime files in typical "unix-like" |
| 16 |
|
|
subdirectories: (freemol/bin, freemol/lib, freemol/share, |
| 17 |
|
|
freemol/man, and so forth) The FREEMOL environment variable should |
| 18 |
|
|
point at this directory. |
| 19 |
|
|
|
| 20 |
|
|
Deployment: |
| 21 |
|
|
|
| 22 |
|
|
A FreeMOL binary distribution would be a tar or zipped archive of |
| 23 |
|
|
the freemol folder with executables compiled for a specific |
| 24 |
|
|
architecture and which can be subsequently be located an relied upon |
| 25 |
|
|
by PyMOL an other packages through the FREEMOL environment variable. |
| 26 |
|
|
|
| 27 |
|
|
Pragmatic decisions: |
| 28 |
|
|
|
| 29 |
|
|
Rely upon unix-like shell-based compilation (MinGW/Cygwin on Win32) |
| 30 |
|
|
|
| 31 |
|
|
Stick with standalone, command-line only packages which have few if |
| 32 |
|
|
any dependencies |
| 33 |
|
|
|
| 34 |
|
|
Confirmed FreeMOL Packages: |
| 35 |
|
|
|
| 36 |
|
|
mengine |
| 37 |
|
|
|
| 38 |
|
|
Proposed FreeMOL Packages |
| 39 |
|
|
|
| 40 |
|
|
apbs |
| 41 |
|
|
mpeg_encode |
| 42 |
|
|
python |
| 43 |
|
|
rdkit |
| 44 |
|
|
openbabel |
