ICM-Pro

https://www.molsoft.com/gui/
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ICM-Pro is a comprehensive molecular modeling, docking, and cheminformatics software suite designed...
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### Configure Docking Project .dtb File

Source: https://www.molsoft.com/gui/vls.html

Example of setting pre-selection criteria in the project .dtb file to filter compounds before docking.

```text
#>i DOCK1.i_maxHdonors 
5 
#>i DOCK1.i_maxLigSize 
500 
#>i DOCK1.i_maxNO 
10 
#>i DOCK1.i_maxTorsion 
10 
#>i DOCK1.i_minLigSize 
100
```

--------------------------------

### Start ICM on Unix with various options

Source: https://www.molsoft.com/gui/introduction.html

These commands show how to launch ICM from the Unix command line using the icm64 executable. The -X option returns the hostid, -g displays the GUI, -h shows help, -bio -g starts the ICM-bio program with GUI, and -G displays the GUI with a separate command language terminal.

```bash
/usr/icm/icm64 -X   # returns the hostid
```

```bash
/usr/icm/icm64 -g   # -g GUI interface will be displayed
```

```bash
/usr/icm/icm64 -h   # help
```

```bash
/usr/icm/icm64 -bio -g # starts ICM-bio program with gui
```

```bash
/usr/icm/icm64 -G  # GUI interface will be displayed with a separate window for the ICM command language terminal.
```

--------------------------------

### Check FLEXlm host ID output

Source: https://www.molsoft.com/gui/faq-installation.html

Examples of empty or zeroed host ID strings returned by the lmhostid command.

```text
The FLEXlm host ID of this machine is ""
```

```text
The FLEXlm host ID of this machine is "000000000000"
```

--------------------------------

### MolCart installation error message on 64-bit machines

Source: https://www.molsoft.com/gui/faq-installation.html

Shows the error output that may appear when installing MolCart on a 64-bit machine because the 32-bit installer is used. Use molcart-1.9-1-linux64.sh to fix it.

```text
Error> Can't open shared library 'chemlib.so' (errno: 22 chemlib.so: canno
t open shared object file: No such file or dire) (/usr/molcart-1.9-1/regmol
cart:52)
Error> error while running 'ExecSql(string("CREATE FUNCTION molcart_versi.
..))' (/usr/molcart-1.9-1/regmolcart:52)
Error> error while running 'regFunction(string("molcart_version"),string("
STRING"),)' (/usr/molcart-1.9-1/regmolcart:96)
```

--------------------------------

### List network interfaces

Source: https://www.molsoft.com/gui/faq-installation.html

Use ifconfig to list all available network cards to identify potential naming issues.

```bash
/sbin/ifconfig -a
```

--------------------------------

### Terminal designation example sequence

Source: https://www.molsoft.com/gui/peptide-docking.html

Example input file sequence using terminal designations: nh3+ for N-terminal charged amine, conh for C-terminal amide, and nle for norleucine.

```text
nh3+ nle ala ala ala ala conh
```

--------------------------------

### Build and access string variables

Source: https://www.molsoft.com/gui/faq-script.html

Demonstrates building a string and using the dollar sign to reference the variable it names.

```ICM
build string "AAA"
s = String( a_ )
print s
$s
```
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