bde | utilities for calculating bond dissociation energies

 by   pstjohn Python Version: Current License: MIT

kandi X-RAY | bde Summary

kandi X-RAY | bde Summary

bde is a Python library. bde has no bugs, it has no vulnerabilities, it has build file available, it has a Permissive License and it has low support. You can download it from GitHub.

utilities for calculating bond dissociation energies
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            kandi-support Support

              bde has a low active ecosystem.
              It has 12 star(s) with 3 fork(s). There are 4 watchers for this library.
              OutlinedDot
              It had no major release in the last 6 months.
              bde has no issues reported. There are no pull requests.
              It has a neutral sentiment in the developer community.
              The latest version of bde is current.

            kandi-Quality Quality

              bde has 0 bugs and 0 code smells.

            kandi-Security Security

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

            kandi-License License

              bde 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

              bde releases are not available. You will need to build from source code and install.
              Build file is available. You can build the component from source.

            Top functions reviewed by kandi - BETA

            kandi has reviewed bde and discovered the below as its top functions. This is intended to give you an instant insight into bde implemented functionality, and help decide if they suit your requirements.
            • Return an iterator over all bonds in a molecule
            • Calculate the number of stereocenters
            • Check if the stereocenters are assigned to a molecule
            • Count the number of atoms in a molecule
            • Convert a molecule to a molecule
            • Return a string identifying the bond type
            • Run Gaussian optimization
            • Write a Gaussian input file
            • Optimize the molecule using MMFF
            • Parse the log file
            • Process SMILES
            • Run the Crest
            • Cleans up gzipped gz file
            • Runs the gaussian run
            • Returns the covalent radii of x
            • Run SMILES
            • Parse the log file
            • Clean up gjf files
            • Run the gaussian program
            Get all kandi verified functions for this library.

            bde Key Features

            No Key Features are available at this moment for bde.

            bde Examples and Code Snippets

            No Code Snippets are available at this moment for bde.

            Community Discussions

            QUESTION

            Excel VBA Selenium click second button
            Asked 2022-Feb-15 at 21:04

            I am trying to program in Excel VBA with selenium to click on a button but the web (http://app.bde.es/rss_www/) has two buttons with the same "Type" and "Class".

            ...

            ANSWER

            Answered 2022-Feb-15 at 17:32

            You can locate that element with XPath or CSS Selector.
            By XPath:

            Source https://stackoverflow.com/questions/71130501

            QUESTION

            Get count of each unique values groupby another column and transform them into columns
            Asked 2022-Feb-11 at 05:23

            I have a dataframe like below:

            id name colA colB One Ana abc xyz One Ana abc xyz One Ana bde xyz One Ana bde xyz One Ana bde yhn One Ana bde yhn One Ana bde qwe One Ana teh qwe Two Bob abc qwe Two Bob teh qwe Two Bob pop omg

            I need to transform my dataframe as

            id name abc bde teh pop xyz yhn qwe omg One Ana 2 5 1 0 4 2 2 0 Two Bob 1 0 1 1 0 0 2 1

            I wrote below code to achieve this but it do not gives me expected output and also I have no idea how to perform it for multiple columns. Please help.

            df = df.groupby(['id','colA']).size().reset_index(name='colA_counts')

            ...

            ANSWER

            Answered 2022-Feb-10 at 12:37

            QUESTION

            Creating new columns in pandas dataframe as summed permutations of other columns
            Asked 2022-Jan-20 at 11:50

            Hopefully this simple explanation will get across what I'm trying to do. Suppose I had a Pandas dataframe that had the following columns:

            ...

            ANSWER

            Answered 2022-Jan-20 at 11:14

            Use combinations instead permutations and for each values of tuple sum values together:

            Source https://stackoverflow.com/questions/70784863

            QUESTION

            Verify a function in PowerShell has run succesfully
            Asked 2022-Jan-07 at 02:22

            I'm writing a script to backup existing bit locker keys to the associated device in Azure AD, I've created a function which goes through the bit locker enabled volumes and backs up the key to Azure however would like to know how I can check that the function has completed successfully without any errors. Here is my code. I've added a try and catch into the function to catch any errors in the function itself however how can I check that the Function has completed succesfully - currently I have an IF statement checking that the last command has run "$? - is this correct or how can I verify please?

            ...

            ANSWER

            Answered 2022-Jan-07 at 02:22
            • Unfortunately, as of PowerShell 7.2.1, the automatic $? variable has no meaningful value after calling a written-in-PowerShell function (as opposed to a binary cmdlet) . (More immediately, even inside the function, $? only reflects $false at the very start of the catch block, as Mathias notes).

              • If PowerShell functions had feature parity with binary cmdlets, then emitting at least one (non-script-terminating) error, such as with Write-Error, would set $? in the caller's scope to $false, but that is currently not the case.

              • You can work around this limitation by using $PSCmdlet.WriteError() from an advanced function or script, but that is quite cumbersome. The same applies to $PSCmdlet.ThrowTerminatingError(), which is the only way to create a statement-terminating error from PowerShell code. (By contrast, the throw statement generates a script-terminating error, i.e. terminates the entire script and its callers - unless a try / catch or trap statement catches the error somewhere up the call stack).

              • See this answer for more information and links to relevant GitHub issues.

            • As a workaround, I suggest:

              • Make your function an advanced one, so as to enable support for the common -ErrorVariable parameter - it allows you to collect all non-terminating errors emitted by the function in a self-chosen variable.

                • Note: The self-chosen variable name must be passed without the $; e.g., to collection in variable $errs, use -ErrorVariable errs; do NOT use Error / $Error, because $Error is the automatic variable that collects all errors that occur in the entire session.

                • You can combine this with the common -ErrorAction parameter to initially silence the errors (-ErrorAction SilentlyContinue), so you can emit them later on demand. Do NOT use -ErrorAction Stop, because it will render -ErrorVariable useless and instead abort your script as a whole.

              • You can let the errors simply occur - no need for a try / catch statement: since there is no throw statement in your code, your loop will continue to run even if errors occur in a given iteration.

                • Note: While it is possible to trap terminating errors inside the loop with try / catch and then relay them as non-terminating ones with $_ | Write-Error in the catch block, you'll end up with each such error twice in the variable passed to -ErrorVariable. (If you didn't relay, the errors would still be collected, but not print.)
              • After invocation, check if any errors were collected, to determine whether at least one key wasn't backed up successfully.

              • As an aside: Of course, you could alternatively make your function output (return) a Boolean ($true or $false) to indicate whether errors occurred, but that wouldn't be an option for functions designed to output data.

            Here's the outline of this approach:

            Source https://stackoverflow.com/questions/70597000

            QUESTION

            How do I compute the complexity of a combination function?
            Asked 2021-Nov-29 at 06:32

            I am trying to compute the complexity of this function taking into account the parameters: the length of 'string' and the length of the combined string - 'size'.

            I don't know if the 'size' is an important factor to compute the complexity.

            I know more or less that it's going to be an approximate value of the combination of len(string) and size: C(len(string), size).

            But how can I compute it 'formally', or how can I represent it? O(C(len(string), size))?

            Can someone help me? Thank you very much.

            ...

            ANSWER

            Answered 2021-Nov-29 at 06:32

            First of all, your function is slightly weighed down by making extra string slices to pass down at every iteration. If the string you're currently working with is length m you're doing O(m + (m-1) + (m-2) ... + 1) = O(m^2) extra work every function call to make string slices, but you could just be passing down indices to iterate between. You could also do with collecting characters of a given combo in a list and joining them in the end, as building a string of size characters 1 character at a time with an immutable string type is an O(size^2) operation when you could be getting away with one final O(size) operation to join a generated combo before printing. So I would make these small changes, which well help make the complexity analysis a little simpler too:

            Source https://stackoverflow.com/questions/70146962

            QUESTION

            How to use map and set on Python
            Asked 2021-Sep-09 at 18:17

            Is there a way to make this a bit cleaner? I have to keep transforming everything to a list after doing an operation and this line of code is just bothering me. I'm kind of new to programming and wish to have something more presentable. This solution works for me, however it is a bit ugly.

            ...

            ANSWER

            Answered 2021-Sep-09 at 18:17

            You can remove one call of list():

            Source https://stackoverflow.com/questions/69122887

            QUESTION

            In Google Sheets remove serie of ngrams from cells containing lists of comma separated ngrams in primary sheet
            Asked 2021-Sep-02 at 12:40

            Have been working in Google Sheets on a general table containing approximately a thousand texts. In one column derived form the column containing the texts in their original "written" form, are ngrams (words and the like) extracted from them, and listed in alphabetic order, one list of ngrams corresponding to each text. I’ve been trying without success to derive a second column, from these lists of such ngrams, from which I want to remove instances of certain ngrams of which I have a list (a long list, hundreds of ngrams, and a list to which I could make additions later). In other words, from the text mining vocabulary, I want to remove stop words from lists of tokens.

            I tried with SPLIT and REGEXREPLACE functions, or a combination of both, but with no success.

            ...

            ANSWER

            Answered 2021-Sep-02 at 12:40

            I'm not sure if I understand you correctly. If you want to remove some words from some string then basically it can be done this way:

            Source https://stackoverflow.com/questions/69013437

            QUESTION

            Parse output to dataframe
            Asked 2021-Jul-31 at 18:53

            I need to parse a BOT output and convert to a table format. Below is the link to the raw file and also it looks like this

            https://www.dropbox.com/s/ab7sdl74krwltrd/raw_file.txt?dl=0

            ...

            ANSWER

            Answered 2021-Jul-31 at 18:53

            QUESTION

            combination of letters with three and more letters
            Asked 2021-Jul-05 at 20:05

            I want to remove the single string and want to keep string with minimum length 3 and above i tried to access string with this if(result.string >= 3) but it is giving array length so i tried to access string but i cant. so please anybody who can help me

            ...

            ANSWER

            Answered 2021-Jul-05 at 19:41

            QUESTION

            'Piping' regex operations
            Asked 2021-Jun-24 at 20:49

            I am trying to clean some strings with a lot of regex operations before passing them to a model. Before I was working on a dataframe level, and I could use pandas' apply function to pseudo pipe my regex operations:

            ...

            ANSWER

            Answered 2021-Jun-24 at 20:49

            Your actual error is from because you have str(..).str(...) and there isn't a "someting".str(...) function.

            However, you are ignoring the fact that match can return None. You have to check that match actually returned something and if not return the original

            Source https://stackoverflow.com/questions/68119223

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

            Vulnerabilities

            No vulnerabilities reported

            Install bde

            You can download it from GitHub.
            You can use bde 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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            https://github.com/pstjohn/bde.git

          • CLI

            gh repo clone pstjohn/bde

          • sshUrl

            git@github.com:pstjohn/bde.git

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