Skip to content

Commit 6cf1020

Browse files
committed
Writes a small chapter on how to install foldx
1 parent f9a4aa5 commit 6cf1020

File tree

2 files changed

+31
-2
lines changed

2 files changed

+31
-2
lines changed
Lines changed: 24 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,3 +1,26 @@
11
# Installing `foldx`
22

3-
[TODO: write]
3+
One of the main subset of black-boxes of `poli` relates to [`foldx`](https://foldxsuite.crg.eu/), a suite for protein design that allows you to compute, among other things, the change in free energy $dG$. This software and metric have been used as a black-box for optimization in recent work {cite:p}`stanton2022accelerating,jain:multiobjective-gflownet:2023`.
4+
5+
`poli` can't install `foldx` for you automatically, since the software is provided under an academic license. To install `foldx`,
6+
1. Go to https://foldxsuite.crg.eu/
7+
2. Download the academic license. You'll likely be downloading a zip file with the executable and auxiliary files.
8+
3. Create a folder in your home directory called `foldx`.
9+
4. Place your executable under `~/foldx/foldx`. You will need to rename it.
10+
5. (If you downloaded `foldx` version 4) Make sure you have the `rotabase.txt` at `~/foldx/rotabase.txt`
11+
12+
If you installed everything correctly, you should be able to run
13+
```bash
14+
~/foldx/foldx --help
15+
```
16+
17+
:::{warning}
18+
19+
If you are using mac, it is likely that the operating system will raise a warning about `foldx` being an unverified executable. You can remove the quarantine with the following command:
20+
21+
```bash
22+
# Use at your own risk! This removes the quarantine from foldx
23+
xattr -d com.apple.quarantine ~/foldx/foldx
24+
```
25+
26+
:::

docs/protein-optimization/using_poli/the_basics/defining_an_observer.ipynb

Lines changed: 7 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -422,7 +422,13 @@
422422
"2. how `initialize_observer` is called, and\n",
423423
"3. how each query to the objective function is observed.\n",
424424
"\n",
425-
"If you are interested in using more complex logic for your logging, you can check the `examples` folder in `poli`, as they include two observers using `mlflow` and `wandb`."
425+
":::{tip}\n",
426+
"\n",
427+
"If you are interested in using more complex logic for your logging, you can check the `examples` folder in `poli`, as they include two observers using `mlflow` and `wandb`.\n",
428+
"\n",
429+
"`poli` is also able to isolate observers, and the `examples` folder also includes a description of how.\n",
430+
"\n",
431+
":::\n"
426432
]
427433
}
428434
],

0 commit comments

Comments
 (0)