Nov 28 2023
When you unpack the MolCart distribution from www.molsoft.com/support you will be given a unique number (which you need to send to email@example.com to get a MolCart license) along with MolCart login details such as Server Name, UserName and Password.
Once you have the MolCart distribution loaded you can connect to MolCart by going to Tools/Chemistry/Connect to Molcart
MolCart Compound Database is an up-to-date collection of vendor compound databases. This database is divided into three collections:
Each collection consists of two components:
The MolCart compounds can be downloaded from http://www.molsoft.com/screening.html then to unpack them type:
zcat vendor.gz | mysql -h<hostname> -u<user> -p<password> molcart_database_name
In the terminal window type:
write molcart table="molcart_table_name" "name_of_sdf"
To write the data from a query to a new MolCart database table use the Add to DB option in the Chemical Search window.
To perform a text search an index needs to be made on the field you wish to search. To do this:
To make a movie simply use the command :
To write all the buffered output to a file
On your UNIX command line
icm < montecarlo.scr > output.icm
where montecarlo.scr is your montecarlo ICM script
Once any monte-carlo simulation is complete a stack of the most energetically favorable solutions is generated along with the associated energy for each element of the stack. To view this stack:
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