https://github.com/metaphorme/zincdownloader
An easy multithreaded zinc database downloader.
https://github.com/metaphorme/zincdownloader
Last synced: 4 months ago
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An easy multithreaded zinc database downloader.
- Host: GitHub
- URL: https://github.com/metaphorme/zincdownloader
- Owner: Metaphorme
- License: mit
- Created: 2022-08-05T15:40:59.000Z (almost 4 years ago)
- Default Branch: main
- Last Pushed: 2022-08-09T11:00:21.000Z (almost 4 years ago)
- Last Synced: 2025-07-18T10:52:24.260Z (11 months ago)
- Language: Python
- Size: 29.3 KB
- Stars: 3
- Watchers: 1
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# zincDownloader
An easy multithreaded zinc database downloader.
## Usage
1. Get zincDownloader
```bash
git clone https://github.com/Metaphorme/zincDownloader.git
```
2. Install dependencies
```bash
cd zincDownloader
pip3 install -r requirements.txt
```
3. Remove examples
`B_D_SP.csv, output/*.sdf`, `downloadList.txt` are examples for demonstration.
Remove them if you are already proficient with this tool.
```bash
rm -f output/*.sdf downloadList.txt
```
4. Edit the settings
Please edit `main.py`
```python
# ------------------------------ IMPORTENT--SETTINGS ------------------------------
# Please specify the CSV filename and the column that contains ZINC Title here.
CSVfilename = "B_D_SP.csv"
Column = 1
# DownloadType, selectable from "SMILES", "SDF", "CSV", "XML", "JSON".
DownloadType = "SDF"
# If GetDownloadListOnly is set to True, this tool will only generate the
# downloadList.txt, then you can download on remote or with other tools like aria2.
GetDownloadListOnly = False
# The number of threads to download. PLEASE DON'T SET TO HIGER THAN 5!!!
DownloadThread = 3
# --------------------------------- FINISH---LINE ---------------------------------
```
5. Run
```bash
python3 main.py
```
## Credits
```
.__ ________ .__ .___
_______|__| ____ ____ \______ \ ______ _ ______ | | _________ __| _/___________
\___ / |/ \_/ ___\ | | \ / _ \ \/ \/ / \| | / _ \__ \ / __ |/ __ \_ __ \
/ /| | | \ \___ | ` ( <_> ) / | \ |_( <_> ) __ \_/ /_/ \ ___/| | \\
/_____ \__|___| /\___ >_______ /\____/ \/\_/|___| /____/\____(____ /\____ |\___ >__|
\/ \/ \/ \/ \/ \/ \/ \/
```
zincDownloader, An easy multithreaded zinc database downloader.
Thanks: [ZINC](https://zinc.docking.org/), zinc.docking.org, provided by [UCSF](https://pharmchem.ucsf.edu/).
Author: [Metaphorme](https://blog.metaphorme.net/), github.com/Metaphorme, in [CPU](https://www.cpu.edu.cn/).
Licensed under the MIT License.