Skip to content

Commit

Permalink
update readme
Browse files Browse the repository at this point in the history
  • Loading branch information
RuiWang1998 committed Aug 3, 2022
1 parent fd30a95 commit 764033f
Show file tree
Hide file tree
Showing 2 changed files with 14 additions and 10 deletions.
22 changes: 13 additions & 9 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,7 @@
#### This is the first release for paper [High-resolution de novo structure prediction from primary sequence](https://www.biorxiv.org/content/10.1101/2022.07.21.500999v1).

We will continue to optimize this repository for more ease of use, for
instance, reducing the GRAM required to inference long proteins and
instance, reducing the GRAM required to inference long proteins and
releasing possibly stronger models.

## Setup
Expand All @@ -18,10 +18,8 @@ pip install -r requirements.txt

should get you where you want.
Even if this failed, since we use minimal 3rd party libraries, you can
always just install
[PyTorch](https://pytorch.org)
and
[biopython](https://biopython.org)
always just install the latest
[PyTorch](https://pytorch.org) and [biopython](https://biopython.org)
(and that's it!)
yourself.

Expand All @@ -36,7 +34,13 @@ python main.py INPUT_FILE.fasta OUTPUT_DIRECTORY
And voila!

The `INPUT_FILE.fasta` should be a normal fasta file with possibly many
sequences.
sequences with a comment line starting with `>` or `:` above the amino
acid sequence itself.

This command will download the weight
from https://helixon.s3.amazonaws.com/release1.pt
to `~/.cache/omegafold_ckpt/model.pt`
and load the model

However, since we have implemented sharded execution, it is possible to

Expand All @@ -53,6 +57,8 @@ For more information, run
python main.py --help
```

where we provide several options for both speed and weights utilities.

## Output

We produce one pdb for each of the sequences in `INPUT_FILE.fasta` saved in
Expand All @@ -65,9 +71,7 @@ If this is helpful to you, please consider citing the paper with

```tex
@article{OmegaFold,
author = {Wu, Ruidong and Ding, Fan and Wang, Rui and Shen, Rui and
Zhang, Xiwen and Luo, Shitong and Su, Chenpeng and Wu, Zuofan and Xie,
Qi and Berger, Bonnie and Ma, Jianzhu and Peng, Jian},
author = {Wu, Ruidong and Ding, Fan and Wang, Rui and Shen, Rui and Zhang, Xiwen and Luo, Shitong and Su, Chenpeng and Wu, Zuofan and Xie, Qi and Berger, Bonnie and Ma, Jianzhu and Peng, Jian},
title = {High-resolution de novo structure prediction from primary sequence},
elocation-id = {2022.07.21.500999},
year = {2022},
Expand Down
2 changes: 1 addition & 1 deletion pipeline.py
Original file line number Diff line number Diff line change
Expand Up @@ -112,7 +112,7 @@ def fasta2inputs(
for line in lines:
if len(line) == 0:
continue
if line.startswith(">"):
if line.startswith(">") or line .startswith(":"):
name = True
chain_ids.append(line.strip(">").strip("\n"))
else:
Expand Down

0 comments on commit 764033f

Please sign in to comment.