Rajarshi Guha

Crash when generating rough 3D coordinates from caffiene SMI file

1

Running the latest version of Avogadro on OS X Mac OS X 10.12.2 (16C67), causes it to crash when I load and generate rough 3D coordinates for `CN1C=NC2=C1C(=O)N(C(=O)N2C)C`. The crash...

When executing the following code, Pandas reports that `TypeError: unsupported operand type(s) for /: 'object' and 'object'` ``` from uncertainties import unumpy df = pd.DataFrame(unumpy.uarray([[1, 2], [5, 6]], [[0.1, 0.2],...

Interface with igraph

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Hi, really interesting package with some great features. It'd be really handy if it were able to use objects constructed using igraph

Applicability to binary representations?

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Hi, I've been playing with the code and it's speed is very impressive. Most of the example employ real valued representations of the objects. Is the method applicable to a...

Enable pickling of tmap.VectorUint

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Hi, I'm trying to compute MHFP's in parallel and index them in a parallel fashion. The code looks like ``` def fp_function(pair): smi, molid = pair mol = AllChem.MolFromSmiles(smi) fp...

Hi, examining the API for the `LSHForest` class, I see that it has a method `get_knn_graph`. If I understand correctly, it will construct the kNN graph for all entries in...

SMILES parsing doesn't set atom types

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Atom types can be perceived using the following code ``` acm