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| author | Andreas Maunz <andreas@maunz.de> | 2012-10-11 15:19:35 +0200 |
|---|---|---|
| committer | Andreas Maunz <andreas@maunz.de> | 2012-10-11 15:19:35 +0200 |
| commit | 2fff19938fa9709b8e35454764ea6e310006d845 (patch) | |
| tree | 869606138cdd6b8c66f4156b8f7691b5bc3f036f | |
| parent | 6d7e525a7c5969c0ac01a5f24ac306182239269d (diff) | |
| parent | 6fd9a966b4686f78316f9d427e6a3c9eaead9f7a (diff) | |
Merge branch 'development' of github.com:opentox/install into development
| -rw-r--r-- | README | 5 | ||||
| -rw-r--r-- | pc_descriptors.yaml | 16 |
2 files changed, 9 insertions, 12 deletions
@@ -17,10 +17,7 @@ A) Debian or compatible (tested on Debian 6.0.5). B) Users may gain root privileges using 'sudo'. Usage: -Configure the installer in config.sh, then run 'install'. Then configure your system by adding a line to the startup file of your favorite shell (e.g. BASH with the file '~/.bashrc') to read in '~/.opentox/opentox-ui.sh' (e.g. with 'source ~/.opentox/opentox-ui.sh'), so any newly started shell will be completely configured. To uninstall, simply remove the line from the startup file. To save disc space also remove directory OT_PREFIX. To remove also your configuration, remove $HOME/.opentox. - Detailed installation instructions for developers can be found here: -http://opentox.github.com/development/2012/08/09/install-opentox-development-environment/ +http://opentox.github.com/setup/2012/08/09/install-opentox-development-environment/ You can run multiple Opentox versions on the same machine: Just install again as a different user. - diff --git a/pc_descriptors.yaml b/pc_descriptors.yaml index e6fd7df..ba32800 100644 --- a/pc_descriptors.yaml +++ b/pc_descriptors.yaml @@ -418,14 +418,14 @@ nF: :pc_type: "constitutional" :lib: "openbabel" :name: "Number of fluorine atoms" -nHal: - :pc_type: "constitutional" - :lib: "openbabel" - :name: "Number of halogen atoms" -spinMult: - :pc_type: "electronic" - :lib: "openbabel" - :name: "Total spin multiplicity" +#nHal: +# :pc_type: "constitutional" +# :lib: "openbabel" +# :name: "Number of halogen atoms" +#spinMult: +# :pc_type: "electronic" +# :lib: "openbabel" +# :name: "Total spin multiplicity" TPSA: :pc_type: "topological" :lib: "openbabel" |