Thank you.
I now have RPMs built:
CPackRPM: Will use GENERATED spec file:
/rdkit/build/_CPack_Packages/Linux/RPM/SPECS/rdkit-Runtime.spec
CPack: - package:
/rdkit/build/RDKit-2018.03.1.dev1-Linux-Development.rpm generated.
CPack: - package: /rdkit/build/RDKit-2018.03.1.dev1-Linux-Extras.rpm
ge
apt install rpm
should get you rpmbuild
-David
> On Nov 15, 2017, at 2:59 PM, Tim Dudgeon wrote:
>
> OK, makes sense, but I'm building on a Debian system. So neither 'yum install
> rpm-build' nor 'apt-get install rpm-build' doesn't work.
>
> So (sorry for the stupid question) can DEBs only b
OK, makes sense, but I'm building on a Debian system. So neither 'yum
install rpm-build' nor 'apt-get install rpm-build' doesn't work.
So (sorry for the stupid question) can DEBs only be built on a Debian
based system and RPMs om a Red Hat based system?
On 15/11/2017 19:31, Paolo Tosco wrote
Hi Tim,
It looks like you are missing the rpmbuild binary on the machine where
you are trying to build the RPM.
Issuing a
yum install rpm-build
as root should get it installed.
Cheers,
p.
On 11/15/17 19:00, Tim Dudgeon wrote:
So this now seems to have been merged to master so I gave it a
So this now seems to have been merged to master so I gave it a try:
root@f083c3e3b6a1:/rdkit/build# cmake -DRDK_BUILD_INCHI_SUPPORT=ON
-DRDK_INSTALL_INTREE=OFF -DCMAKE_INSTALL_PREFIX=/usr/ ..
-- Could NOT find InChI in system locations (missing: INCHI_LIBRARY
INCHI_INCLUDE_DIR)
CUSTOM_INCHI_PA
Dear fellow RDKitters,
does someone have a script that he or she could share for the
deglycosylation of chemical structures?
Many thanks in advance.
Kind regards,
Axel
--
Check out the vibrant tech community on one of
Dear Jan,
you will need
new_m = Chem.MolFromMolFile(file, removeHs=False)
or hydrogens will be removed upon read.
Cheers,
p.
On 11/15/17 13:50, Jan Halborg Jensen wrote:
The following code
1. energy-minizes a molecule and computes the energy
2. writes to coordinates to an sdf file,
3. reads
The following code
1. energy-minizes a molecule and computes the energy
2. writes to coordinates to an sdf file,
3. reads it in and re-computes the energy
But the two energies are off by 4 kcal/mol
Any idea what I am doing wrong?
Best regards, Jan
from rdkit import Chem
from rdkit.Chem import
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