chemicals | Chemical database of Chemical Engineering Design Library | Dataset library

 by   CalebBell Python Version: 1.1.5 License: MIT

kandi X-RAY | chemicals Summary

kandi X-RAY | chemicals Summary

chemicals is a Python library typically used in Artificial Intelligence, Dataset applications. chemicals has no bugs, it has no vulnerabilities, it has build file available, it has a Permissive License and it has low support. You can install using 'pip install chemicals' or download it from GitHub, PyPI.

chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)
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            kandi-support Support

              chemicals has a low active ecosystem.
              It has 120 star(s) with 24 fork(s). There are 5 watchers for this library.
              OutlinedDot
              It had no major release in the last 12 months.
              There are 3 open issues and 27 have been closed. On average issues are closed in 64 days. There are no pull requests.
              It has a neutral sentiment in the developer community.
              The latest version of chemicals is 1.1.5

            kandi-Quality Quality

              chemicals has 0 bugs and 0 code smells.

            kandi-Security Security

              chemicals has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.
              chemicals code analysis shows 0 unresolved vulnerabilities.
              There are 0 security hotspots that need review.

            kandi-License License

              chemicals is licensed under the MIT License. This license is Permissive.
              Permissive licenses have the least restrictions, and you can use them in most projects.

            kandi-Reuse Reuse

              chemicals releases are available to install and integrate.
              Deployable package is available in PyPI.
              Build file is available. You can build the component from source.
              chemicals saves you 99480 person hours of effort in developing the same functionality from scratch.
              It has 118352 lines of code, 1598 functions and 87 files.
              It has high code complexity. Code complexity directly impacts maintainability of the code.

            Top functions reviewed by kandi - BETA

            kandi has reviewed chemicals and discovered the below as its top functions. This is intended to give you an instant insight into chemicals implemented functionality, and help decide if they suit your requirements.
            • Perform flash inner loop
            • Calculate RACS solution for LSN
            • Generate Rachford Rachford Rachford Riemann
            • R Computes Li - Meier equation
            • Calculates the Leibantoni equation
            • The inner loop
            • R Calculates erfprime - fprime - fprime - f - f - f - f - f - f - e - f - e - f - e - e - f - e - e - f - f - e - e - e - f - e
            • Compute the rachford polynomials
            • R Compute the composition of a chemical potential
            • Returns the Tc
            • Return the Tm constant for the specified CAS
            • Returns the Tb parameter for the given CASRN
            • Retrieve the RI and RIT data for a CASRN
            • Retrieve chemical data for a given ID
            • Get common_chemistry data from CASR
            • Get data from a CAS file
            • R Calculates the gravitational power term for a period of time t
            • R Calculates the standard deviation of a functional over time t
            • Returns the STEL for a given exposure
            • Performs a CAS from a given chemical ID
            • Return the TWA for a given CASNR
            • Return the MW for the given amino acid ID
            • Return the ceiling of the soil exposure
            • Generate a line for a given CAS index
            • Return the Tc value for the C
            • Writes psi4Input to file
            • Convert a mixed pressure to Vm
            Get all kandi verified functions for this library.

            chemicals Key Features

            No Key Features are available at this moment for chemicals.

            chemicals Examples and Code Snippets

            No Code Snippets are available at this moment for chemicals.

            Community Discussions

            QUESTION

            Creating a mirrored, grouped barplot?
            Asked 2022-Apr-16 at 20:57

            I have attempted adapting from some other solutions for slightly different situations. I am not being able to sort this out.

            I would like to build a mirrored barplot comparing chemicals with controls, but with results grouped by chemical concentrations, and (if possible) both positive axes.

            I provide data below, and an example of I would like it to generally look like.

            ...

            ANSWER

            Answered 2022-Apr-16 at 02:58

            Like r2evans stated, the only way to do this is to use negative values in your data, and then manually use abs() when labelling. More specifically, it would look something like this:

            Source https://stackoverflow.com/questions/71890367

            QUESTION

            How to give a fixed height to a d3js sankey chart left side nodes
            Asked 2022-Apr-08 at 07:37

            I am working in this d3 sankey chart where I wanted to give a fixed height to left side node inorder to align sankey chart with donut chart. The Green line represents separation between two charts and I need to fix the height of node next to donut chart

            ...

            ANSWER

            Answered 2022-Apr-08 at 07:22

            Process your data convert all values into % Ex: For Agriculture you have 120, 30, 30, total will be 180. Now, change values to % by dividing 120/180, 30/180, 30/180. Hence agriculture will be 100% when you sum it's targets

            Repeat for all the groups you have, so your source should be equal to 100% when sum up, so heights of your source (left nodes) will be equal

            Source https://stackoverflow.com/questions/71792662

            QUESTION

            How do I find discrepancy in a string in c++?
            Asked 2022-Apr-05 at 04:32

            I need find the bad data presented in imported text file. Bad data is the element that is not in this list:

            ...

            ANSWER

            Answered 2022-Apr-05 at 04:32

            You have a more complex comparison than you are doing. You have two primary conditions:

            1. Is taxPayers.salesstaff(i) empty? (if so, you are done); or
            2. Does each of the taxPayers.salesstaff(i) components, e.g. staff1:staff2:... appear in the salesStaff[] array?

            It is this second condition that is a many-to-many relationship that has many subconditions. In order to make this determination, you must separate the taxPayers.salesstaff(i) entry on ':' (much like you did input from your data file on ','). Then you must loop over each entry and compare the entry against each in the salesStaff[] array. If ONE of the entries in taxPayers.salesstaff(i) does not match ANY of the entries in the salesStaff[] array. then you have a bad entry.

            You can use a couple of bool flags to help you work through the checks. One way to do that is:

            Source https://stackoverflow.com/questions/71745642

            QUESTION

            How to extract string with comma delimiter from txt file and parse every element separete by comma delimiter into a class constructor
            Asked 2022-Mar-28 at 07:52

            Source: text file stores list of account info. e.g:

            ...

            ANSWER

            Answered 2022-Mar-28 at 07:52

            Parsing CSV file is an old topic. You will find at least 100 answers with code examples here on stackoverflow. Very often you will find a solution with the function std::getline. Please read the documentation here. It can read characters from a std::ifstream until or up to a delimiter (a comma , in our case), then store the result, without the comma, in a string and discard the comma from the stream. So, throwing that away. The characters will be stored in a std::string. If numbers or other types are needed, we need to convert the string to the other type, using the appropriate function.

            Example: We have a string consisting of characters ‘1’, ‘2’ and ‘3’, so, “123”. The quotes indicate the string type. If we want to convert this string into an integer, we can use for example the function std::stoi.

            In your case, you have 2 double values. So, we would split the input of the file into strings and then convert the 2 strings with the double values in it, using the function std::stod.

            What you need to know additionally is, that often a 2 step approach is used. This is done to prevent potential problems arising from extracting all the string parts from one csv line. So,

            • we first read a complete line,
            • then put that line into a std::istringstream, and finally
            • read input and split the CSV from there.

            Then, the rest is simple. Just use std::getline to al the data that you need.

            Last but not least, to read the file, we will simply open it, read line by line, create an “EmployeeAccount” and push that into a std::vector

            At the end we do some debug output.

            Please see below one of may potential implementation proposals:

            Source https://stackoverflow.com/questions/71625703

            QUESTION

            OLSRR package trouble with many variables in R
            Asked 2022-Jan-04 at 19:35

            I try to analyze all the variables in my data set to see which set of variables is describing my dependent variable StockPrice the best. The following code is the one I use to do so:

            ...

            ANSWER

            Answered 2022-Jan-04 at 19:35

            BLUF or the more trendy TL;DR I think that the function ols_step_best_subset has limitations. However, there are other ways to get what you are looking for.

            The long version:

            Okay, I worked with the data you provided, but I did not run into any of the issues you ran into. I thought it may have been due to how few rows of data you had provided. (You provided a lot of information! There just isn't a lot for the model to work with.)

            Instead of asking you for more data, since it seemed to be more of a question on the limitations of R, I found a built-in wide dataset. I still didn't run into the issues you ran into.

            I used the data dhfr from the package caret. It has over 200 variables; I randomly chose 24.

            I didn't clean it. I did look at the influential variables and that is likely going to be an issue. I did this as a way to look for multicollinearity which is a really big problem for linear regression. Since that wasn't a problem, I used this data.

            Source https://stackoverflow.com/questions/70558072

            QUESTION

            Newtonsoft.JSON null values when deserializing
            Asked 2021-Dec-22 at 16:06

            I'm using .NET CORE 3.1 and Newtonsoft.Json to deserialize a JSON response from the API.

            this is how the JSON response is structured from the API:

            ...

            ANSWER

            Answered 2021-Dec-22 at 15:51

            As what Llama said I was using the wrong attribute for the Serializer that I'm using when I switched [JsonPropertyName] to [JsonProperty] from the JSON.NET library the results is as expected.

            Source https://stackoverflow.com/questions/70451209

            QUESTION

            How can I crawl/scrape (using R) the non-table EPA CompTox Dashboard?
            Asked 2021-Dec-08 at 08:20

            The EPA CompTox Chemical Dashboard received an update, and my old code is not longer able to scrape the Boiling Point for chemicals. Is anyone able to help me scrape the Experimental Average Boiling Point? I need to be able to write an R code that can loop through several chemicals.

            Example webpages:
            Acetone: https://comptox.epa.gov/dashboard/chemical/properties/DTXSID8021482
            Methane: https://comptox.epa.gov/dashboard/chemical/properties/DTXSID8025545

            I have tried read_html() and xmlParse() without success. The Experimental Average Boiling Point (ExpAvBP) value does not show up in the XML.

            I have tried using ContentScraper() from the RCrawler, but it only returns NA whatever I try. Furthermore, this would only work for the first webpage listed, as the cell id changes with each chemical.

            ...

            ANSWER

            Answered 2021-Dec-07 at 16:41

            As the data is in no table format we have to extract text and extract the boiling temperature by matching pattern BoilingPoint.

            Source https://stackoverflow.com/questions/70262421

            QUESTION

            Passing several fields if meets a criteria to a Hidden Form Field
            Asked 2021-Dec-06 at 18:09

            I need to pass multiple filled values to a hidden form field using javascript/jquery. The fields must have a value or don't pass. I can pass the regular text fields with no problem but the checkbox and radio fields always seem to get me. Javascript is not my expertise so I'm willing to learn. Thanks in advance.

            The values we are wanting to capture are:

            1. Questions/comments
            2. Product Interests (this can be multiple values)
            3. Industry
            4. Number of Employees
            5. Multiple Locations if "true".

            Each item will be separated by a pipe character.

            ...

            ANSWER

            Answered 2021-Dec-06 at 18:09

            Here's one way. You can just put a change event listener on the form tag - any changes to the form will trigger the script. The string that gets written into the hidden field is JSON and it can be easily decoded on the back end.

            Source https://stackoverflow.com/questions/70240550

            QUESTION

            Rank database elements python
            Asked 2021-Nov-14 at 06:37

            I have a snippet dataset of chemical elements shown below

            I want to create a new field called "abundance_rank", where a rank of 1 refers to the highest abundant value (Referring to 'Abundance in Earth's crust' column)

            For example, (symbol, abundance_in_earth_crust) with rows (A, 100), (B, 100), (C, 100), (D, 50), the expected records of (symbol, abundance_in_earth_crust, abundance_rank) will be (A, 100, 1), (B, 100, 1), (C, 100, 1), (D, 50, 4). Note that the abundance_rank of D is 4.

            I created a new field abundance_rank with the code below

            ...

            ANSWER

            Answered 2021-Nov-14 at 06:37

            The RANK() analytic function would seem to be what you want here:

            Source https://stackoverflow.com/questions/69960769

            QUESTION

            Using Python SQLite3 to find latin alphabets in column
            Asked 2021-Nov-13 at 18:20

            I have a column in sqlite3 table containing all the chemical elements. There is a column called “Symbol”, where it contains symbols of chemicals. For example, H, Be, Mg.

            I would like to pull out all characters from A-Z that does not appear in the column (not case sensitive). Below is what i have currently

            ...

            ANSWER

            Answered 2021-Nov-13 at 18:16

            You can use a group concat in your query to get all the symbols in one string, then use a set to hold only the unique letters.
            Create a set of the letters of the alphabet and do a symmetric difference operation on them.

            Source https://stackoverflow.com/questions/69956676

            Community Discussions, Code Snippets contain sources that include Stack Exchange Network

            Vulnerabilities

            No vulnerabilities reported

            Install chemicals

            You can install using 'pip install chemicals' or download it from GitHub, PyPI.
            You can use chemicals like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.

            Support

            For any new features, suggestions and bugs create an issue on GitHub. If you have any questions check and ask questions on community page Stack Overflow .
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            Install
          • PyPI

            pip install chemicals

          • CLONE
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            https://github.com/CalebBell/chemicals.git

          • CLI

            gh repo clone CalebBell/chemicals

          • sshUrl

            git@github.com:CalebBell/chemicals.git

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