bde | utilities for calculating bond dissociation energies
kandi X-RAY | bde Summary
kandi X-RAY | bde Summary
utilities for calculating bond dissociation energies
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- 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
bde Key Features
bde Examples and Code Snippets
Community Discussions
Trending Discussions on bde
QUESTION
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 17:32You can locate that element with XPath or CSS Selector.
By XPath:
QUESTION
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 omgI 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 1I 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 12:37you could try this:
QUESTION
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 11:14Use combinations
instead permutations
and for each values of tuple sum values together:
QUESTION
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 02:22Unfortunately, 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$false
at the very start of thecatch
block, as Mathias notes).If PowerShell functions had feature parity with binary cmdlets, then emitting at least one (non-script-terminating) error, such as with
Write-Error
, would set$?
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, thethrow
statement generates a script-terminating error, i.e. terminates the entire script and its callers - unless atry
/catch
ortrap
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$errs
, use-ErrorVariable errs
; do NOT useError
/$Error
, because$Error
is the automatic variable that collects all errors that occur in the entire session.You can combine this with the common
-ErrorAction
parameter to initially silence the errors (-ErrorAction SilentlyContinue
), so you can emit them later on demand. Do NOT use-ErrorAction Stop
, because it will render-ErrorVariable
useless and instead abort your script as a whole.
You can let the errors simply occur - no need for a
try
/catch
statement: since there is nothrow
statement in your code, your loop will continue to run even if errors occur in a given iteration.- Note: While it is possible to trap terminating errors inside the loop with
try
/catch
and then relay them as non-terminating ones with$_ | Write-Error
in thecatch
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.)
- Note: While it is possible to trap terminating errors inside the loop with
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:
QUESTION
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 06:32First 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:
QUESTION
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 18:17You can remove one call of list()
:
QUESTION
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 12:40I'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:
QUESTION
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
...ANSWER
Answered 2021-Jul-31 at 18:53Try this code
QUESTION
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 19:41You want to filter your array using the string length:
QUESTION
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 20:49Your 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
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