libmolgrid
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gnina
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
/home/sicun/miniconda3/envs/molgrid/include/boost/test/floating_point_comparison.hpp:14:1: note: #pragma message: This header is deprecated. Use instead. 14 | BOOST_HEADER_DEPRECATED( "" ) | ^~~~~~~~~~~~~~~~~~~~~~~ [ 75%] Linking CXX executable ../bin/test_grid_cpp /home/sicun/miniconda3/envs/molgrid/bin/../lib/gcc/x86_64-conda-linux-gnu/9.4.0/../../../../x86_64-conda-linux-gnu/bin/ld: /usr/lib64/libz.so: undefined reference to `memcpy@GLIBC_2.14' collect2:...
The CUDA implementation is amazing, but for systems that don't have Nvidia GPU's are there any plans of making an (expectably much slower) more general implementation?
 I had an error when building molgrid with 'make -j8'. Could you tell me how to deal with this issue? Thanks!
Hi Nice wrok! I am wondeing is there a way that I can get grids information(point clouds) instead of voxel, namely the infomation before voxelization. thanks in advance.
When I `cmake ..`, error found as below: CMake Error at /opt/conda/lib/cmake/Boost-1.70.0/BoostConfig.cmake:95 (find_package): Could not find a package configuration file provided by "boost_python38" (requested version 1.70.0) with any of the...
I encountered an odd incompatibility between `molgrid` and `rdkit` which seems to depend on the order of import statements. I installed `molgrid` using `pip` in a `conda` environment where `rdkit`...
When trying to explicitly build a `CoordinateSet` object in Python as follows ```python import molgrid from openbabel import pybel obmol = next(pybel.readfile("sdf", "benzene.sdf")) obmol.addh() cs = molgrid.CoordinateSet(obmol.OBMol) ``` I get...
The centering of grids appears to depend on the `dimension` argument- the output grids are only centered at the provided `center` if `dimension` is divisible by `resolution`. See the following...
