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.sd Files

Moloc and mol-Files (.sd)

Basics

Stereochemistry

Explicit Hydrogens

Multi-Fragment Structures

Recommendations

Piping

Many of Moloc's batch programs allow to pipe through .sd files by specifying the rederect flag (parameter '-r'. A typical case is the program 'Mtprmp' which produces predictions from linear models. When this program is run in redirect mode, it reproduces the input .sd file, augmented for each structure by a data field, PRED (for '-r PRED') in which the prediction of the model is written.