diff options
Diffstat (limited to 'science/maeparser/pkg-descr')
| -rw-r--r-- | science/maeparser/pkg-descr | 16 |
1 files changed, 12 insertions, 4 deletions
diff --git a/science/maeparser/pkg-descr b/science/maeparser/pkg-descr index 5a07dac6de9a..f381e9c79480 100644 --- a/science/maeparser/pkg-descr +++ b/science/maeparser/pkg-descr @@ -1,5 +1,13 @@ -maeparser is a parser for Schrodinger Maestro files. +maeparser is a C++ library developed by Schrodinger for efficiently and +losslessly parsing Maestro files, which serve as Schrodinger's primary +output format for storing molecular structures and data. This parser is +crucial for any software package needing to interact with Schrodinger's +physics-based modeling outputs. -Structure files (.mae,.maegz,.mae.gz) can contain multiple structures -delimited by "f_m_ct". See MaeConstants.hpp for standard block and property -names. +It supports various applications in computational chemistry, including +molecular dynamics, ligand-protein docking, and quantum mechanics. The +library utilizes a recursive descent approach, prioritizing parsing speed +to ensure quick and accurate extraction of data from .mae, .maegz, and +.mae.gz structure files. These files can contain multiple structures, +delimited by "f_m_ct", with standard block and property names defined in +MaeConstants.hpp. |