Skip to content

Commit

Permalink
add feedback
Browse files Browse the repository at this point in the history
  • Loading branch information
jthorton committed Feb 7, 2025
1 parent 3e25848 commit 1ba32d5
Showing 1 changed file with 11 additions and 9 deletions.
20 changes: 11 additions & 9 deletions cli_tutorials/cli_charge_molecules.md
Original file line number Diff line number Diff line change
@@ -1,12 +1,13 @@
# Generating Partial Charges with the OpenFE CLI

This tutorial will show you how to use the OpenFE CLI to generate and store partial charges for a series of ligands
which can be used with OpenFE protocols. It is recommended to use a single set of charges for each ligand to ensure reproducibility
between repeats or consistent charges between different legs of a calculation involving the same ligand, like a relative binding
affinity calculation for example. As such both the `plan-rbfe-network` and `plan-rhfe-network` commands will calculate
partial charges for ligands making it expensive to run multiple network mappings while finding the optimal one for the resources
available. Hence, the `charge-molecules` command offers a way to generate and store the charges into an SDF file which
can be used with the rest of the OpenFE CLI and python API.
It is recommended to use a single set of charges for each ligand to ensure reproducibility between repeats or consistent
charges between different legs of a calculation involving the same ligand, like a relative binding affinity calculation for example.
As such both the `plan-rbfe-network` and `plan-rhfe-network` commands will calculate partial charges for ligands making it expensive
to run multiple network mappings while finding the optimal one for the resources available.

Here we present a CLI tool to allow you to do this ahead of time, reducing overheads and further improving reproducibility.
This tutorial will show you how to use the OpenFE CLI command `charge-molecules` to generate and store partial charges for a series of ligands
into an SDF file which can be used with OpenFE protocols.

## Charging Molecules

Expand Down Expand Up @@ -42,7 +43,8 @@ lig_ejm_42

Generating partial charges with the `am1bcc` method can be slow as they require a semi-empirical quantum chemical calculation,
we can however take advantage of multiprocessing to calculate the charges in parallel for each ligand which offers a
significant speed-up. The number of processors available for the workflow can be specified using the `-n` flag:
significant speed-up. The number of processors available for the workflow can be specified using the `-n` flag. For
example to spread out the calculation over 4 cores:

```bash
openfe charge-molecules -M tyk2_ligands.sdf -o charged_tyk2_ligands.sdf -n 4
Expand Down Expand Up @@ -82,7 +84,7 @@ Using Options:
Partial Charge Generation: am1bcc
```

The full range of partial charge settings can be found in the snipit bellow, note that some may require installing extra packages.
The full range of partial charge settings can be found in the snippet bellow, note that some may require installing extra packages.

```yaml
partial_charge:
Expand Down

0 comments on commit 1ba32d5

Please sign in to comment.