Re: [Rdkit-discuss] Error when building RdKit 2013_09_1

Hi, The above issue was fixed but it hangs when running 'make install'. Nothing is printed and after some time machine freezes. On 6 September 2016 at 00:11, Menaka Jayawardena wrote: > Hi Paul, Hongbin Yang, > > Thank you very much for helping me. > I think now it's

Re: [Rdkit-discuss] Error when building RdKit 2013_09_1

Hi Paul, Hongbin Yang, Thank you very much for helping me. I think now it's becoming alright. Best Regards, Menaka On 5 September 2016 at 22:41, Paul Emsley wrote: > On 05/09/16 17:27, 杨弘宾 wrote: > > Hi, Menaka, > An easy way I suggest is to install boost via

Re: [Rdkit-discuss] Error when building RdKit 2013_09_1

On 05/09/16 17:27, ??? wrote: Hi, Menaka, An easy way I suggest is to install boost via package manager, for example: $ sudo apt-get install libboost-devlibboost-system-devlibboost-thread-devlibboost-serialization-devlibboost-python-devlibboost-regex-dev and if you're on fedora you can

Re: [Rdkit-discuss] Error when building RdKit 2013_09_1

Hi, Menaka,    An easy way I suggest is to install boost via package manager, for example:    $ sudo apt-get install libboost-dev libboost-system-dev libboost-thread-dev libboost-serialization-dev libboost-python-dev libboost-regex-dev     When installing boost from source, remember to

[Rdkit-discuss] Error when building RdKit 2013_09_1

Hello, When I try to build the above version of RDKit, I got the following error. CMake Error at /usr/share/cmake-2.8/Modules/FindBoost.cmake:1131 (message): Unable to find the requested Boost libraries. Boost version: 1.55.0 Boost include path:

Re: [Rdkit-discuss] HashedMorgan Fingerprint function for RDKit database cartridge

Hi, A (mostly complete) list of functions available in the cartridge is here: http://rdkit.org/docs/Cartridge.html#functions There isn't a particularly good match for GetHashedMorganFingerprint(), which returns a count-based fingerprint of a particular length. The best you can do is morgan_fp(),

[Rdkit-discuss] HashedMorgan Fingerprint function for RDKit database cartridge

Hi, I have no idea how to run the function for hashedMorganfingenprint (AllChem.GetHashedMorganFingerprint(ml, radius=2, nBits = 2048)) with RDKit database cartridge. Thanks in advance. Best, Smith

Re: [Rdkit-discuss] rdMolDraw2D drawing code

Dave's right about the font size: it's expressed in whatever coordinates the molecule is being drawn in. Cross-platform font handling is tough. Cross-platform, cross-toolkit font handling is even tougher. What's currently there seems to be an quasi-workable solution. I suspect the other part of

Re: [Rdkit-discuss] rdMolDraw2D drawing code

HI Dmitri, Sorry for the delay replying. I assume that by 'add padding' you mean that the code that generates the 2D drawing coordinates should take account of the size of the labels and would, from your example, maybe open out the C9-O23-C14 bond a bit so that O21 and O24 are further apart? If