Debanjan Sen,PhD
Debanjan Sen,PhD
PS C:\Users\HP\mdtraj-master> python setup.py install C compiler: Traceback (most recent call last): File "C:\Users\HP\mdtraj-master\setup.py", line 56, in compiler.initialize() File "C:\Users\HP\mdtraj-master\.\basesetup.py", line 45, in initialize self._print_compiler_version(cc) File "C:\Users\HP\mdtraj-master\.\basesetup.py", line 108, in...
I installed it using pip3. but unable to execute from jupyter notebook or from command line. the error given bellow **Command line error** ~/Desktop$ python3 Python 3.9.5 (default, Jun 4...
for a Ml model i need to import pubchem data in order to make a data frame. The format id given bellow Structure Smiles LogP MolWt IC50 value CCCHOCC xxx...
### Issue summary Unable to compile. ``` (base) debanjan@debanjan:~/Downloads/gnina-master/build$ cmake .. openbabel AUTOGEN_ORIGIN_DEPENDS = ON openbabel AUTOMOC_COMPILER_PREDEFINES = ON openbabel AUTOMOC_MACRO_NAMES = Q_OBJECT;Q_GADGET;Q_NAMESPACE;Q_NAMESPACE_EXPORT openbabel AUTOMOC_PATH_PREFIX = ON openbabel BINARY_DIR =...
From terminal if I call plumd it returns (base) debanjan@debanjan:~/Desktop$ plumed Nothing to do. Use 'plumed help' for help "Gromacs installed and in working condition (base) debanjan@debanjan:~/Desktop$ gmx :-) GROMACS...
Thanks for submitting an issue! Here's a quick checklist in what to include: 1. I created a conda env 2. activated conda env 3. using conda installed pyemma, mdshare, nglview,...
is it possible to perform covalent docking with vina 1.2.3 and covalent docking based virtual screening (batch file mode)? can I install this tool (vina 1.2.3) in windows ?
### Issue summary terminate called after throwing an instance of 'std::runtime_error' what(): CUDNN Error (out of memory?): CUDNN_STATUS_INTERNAL_ERROR *** Aborted at 1707874291 (unix time) try "date -d @1707874291" if you...
### Issue summary I want to execute covalent docking based virtual screening followed by ROC/enrichment / validation experiments ### Steps to reproduce **** I am unable to understand few things...
vmd marge structure and marge.tcl script unable to combine protein ligand pdb and psf structure. charmm gui was ued to generate lig psf and pdb. (namd) 7 % source marge.tcl...