معرفی شرکت ها
dp4plus-app-0.1.1
تبلیغات ما
مشتریان به طور فزاینده ای آنلاین هستند. تبلیغات می تواند به آنها کمک کند تا کسب و کار شما را پیدا کنند.
مشاهده بیشتر
تبلیغات ما
مشتریان به طور فزاینده ای آنلاین هستند. تبلیغات می تواند به آنها کمک کند تا کسب و کار شما را پیدا کنند.
مشاهده بیشتر
تبلیغات ما
مشتریان به طور فزاینده ای آنلاین هستند. تبلیغات می تواند به آنها کمک کند تا کسب و کار شما را پیدا کنند.
مشاهده بیشتر
تبلیغات ما
مشتریان به طور فزاینده ای آنلاین هستند. تبلیغات می تواند به آنها کمک کند تا کسب و کار شما را پیدا کنند.
مشاهده بیشتر
تبلیغات ما
مشتریان به طور فزاینده ای آنلاین هستند. تبلیغات می تواند به آنها کمک کند تا کسب و کار شما را پیدا کنند.
مشاهده بیشترتوضیحات
A tool to simplify your DP4+ calculations
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | dp4plus-app-0.1.1 |
| نام | dp4plus-app |
| نسخه کتابخانه | 0.1.1 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | Bruno A. Franco |
| ایمیل نویسنده | bruno.agustin.franco@gmail.com |
| آدرس صفحه اصلی | https://github.com/RosarioCCLab/DP4plus-App |
| آدرس اینترنتی | https://pypi.org/project/dp4plus-app/ |
| مجوز | MIT |
# DP4+ App
## A tool for DP4+, MM-DP4+ and Custom DP4+ probability calculation
**DP4+ App** is an integrated software capable of performing already parameterized DP4+ and MM-DP4+ calculations. Furthermore, Custom-DP4+ calculations can be performed, where any level of theory required can be parameterized. Its friendly graphical interface allows easy manipulation of multiple Gaussian calculations and automatic information processing to perform the probabilistic calculus.
<img alt="Show" src="https://user-images.githubusercontent.com/118339488/226717260-a4139596-0d8d-4b5f-b06c-ca1cf6b531be.png" width="192" height="237"/>
## Characteristics
### Functionalities
The **DP4+ App** calculation methods determine probability of correlation between experimental information and two or more sets of calculated magnetic tensors from a group of candidate molecules in study. Probabilities are determined using raw as well as scaled data, following the mathematical formalism of Bayesian methods.
To carry out a calculation, you must have the one-dimensional spectrum of C and/or H of your molecule under study and the Gaussian "nmr" calculations of its plausible isomers (candidates).
The theory level used in the Gaussian calculations must match the level used in the **DP4+ App**. Therefore, the software offers 24 DP4+ levels, 36 MM-DP4+ levels and in case this is not enough, the possibility to parameterize your own level with Custom DP4+. For more details on available functions and levels, access the [DP4+ App user guide](https://github.com/RosarioCCLab/DP4plus-App/blob/main/UserGuide.pdf)
### Installation Requirements
**DP4+ App** needs python 3.8 or later to work. Find it in <https://www.python.org/downloads/> .
Be aware to anable Python to your oparated system PATH (see the green box bellow) for a correct usage.
<img alt="Show" src=https://user-images.githubusercontent.com/118339488/227255604-00cdfa72-6613-4f15-b2d6-08d2880a0899.png width="250" height="155"/>
The programme can be installed in two ways:
* using the operating system console with the command:
> `pip install dp4plus-app`
* running the following script [DP4+App_Installer](https://raw.githubusercontent.com/RosarioCCLab/DP4plus-App/main/dp4plus-installer.py) (Save the code with right click on the website screen -> 'save as').
### Execute DP4+ App
If the programme is installed via command line, it can be excuted in the same console using:
> `dp4plus`
In case [DP4+App_Installer](https://raw.githubusercontent.com/RosarioCCLab/DP4plus-App/main/dp4plus-installer.py) is used, the programme can be run also by command line or by doble click in the shortcut (`dp4plus.py`) that has been created on your desktop.
If the executable is missing or not created yet, the `dp4plus.py` shortcut can be generated using command line:
> `dp4plus-exe`
### User Guide and Examples
[DP4+ App user guide](https://github.com/RosarioCCLab/DP4plus-App/blob/main/UserGuide.pdf) is available in this repository and also inside the programme finding the `User Guide` button. Along with it, you can find a corroborated study case to use as an example for learning how to use the tool.
<img alt="Show" src=https://user-images.githubusercontent.com/118339488/227007210-463ec618-7067-4e88-ba7e-6b00fafbf388.png width="477.5" height="220"/>
### Bugs and malfuntions
In case you find a faulty operation of **DP4+ App**, please report your situation in detail to the following emails:
* brunoafranco@uca.edu.ar
* zanardi@inv.rosario-conicet.gov.ar
* sarotti@iquir-conicet.gov.ar
###### You can also comment in this repository, but know we check the emails more frequently
### F.A.Q.
* ¿ One ?
* ¿ Two ?
* ¿ Three ?
نیازمندی
| مقدار | نام |
|---|---|
| - | requests |
| - | numpy |
| - | openpyxl |
| - | pandas |
| - | pathlib |
| - | scikit-learn |
| - | scipy |
| - | tk |
| - | odfpy |
| - | importlib-metadata |
زبان مورد نیاز
| مقدار | نام |
|---|---|
| >=3.8 | Python |
نحوه نصب
نصب پکیج whl dp4plus-app-0.1.1:
pip install dp4plus-app-0.1.1.whl
نصب پکیج tar.gz dp4plus-app-0.1.1:
pip install dp4plus-app-0.1.1.tar.gz