Re: [Rdkit-discuss] Question about WedgeMolBonds

2017-02-25 Thread John Mayfield
> > Is there something that the compute2DCoords() is doing that makes it a > dependency for WedgeMolBonds() Yes, calculating 2D coordinates. Look at these two molecules, they are the same but the atoms have been positioned differently in 2D and hence the wedging needs to be different. Therefore y

[Rdkit-discuss] connecting to postgres in rdkit environment

2017-02-25 Thread nbell8181
Hi,I've installed rdkit on a CentOS machine using anaconda python and set up a postgresql compound database in the rdkit environment. It works great on the machine's console.I now want to access it remotely and I'm trying to set up a jdbc postgres driver to access it from a windows client but th

Re: [Rdkit-discuss] connecting to postgres in rdkit environment

2017-02-25 Thread TJ O'Donnell
The server itself must be told to allow remote connections. You might check these two things. 1. You can edit the postgresql.conf file (not sure where that is on your system). https://www.postgresql.org/docs/9.2/static/runtime-config-connection.html Uncomment or add the line listen_addresses

Re: [Rdkit-discuss] connecting to postgres in rdkit environment

2017-02-25 Thread Markus Sitzmann
Maybe this one here helps, too, although it is basically the same what TJ said: https://devops.profitbricks.com/tutorials/install-postgresql-on-centos-7/ Markus On Sat, Feb 25, 2017 at 11:29 PM, TJ O'Donnell wrote: > The server itself must be told to allow remote connections. > You might check

Re: [Rdkit-discuss] Question about WedgeMolBonds

2017-02-25 Thread Greg Landrum
On Sat, Feb 25, 2017 at 7:23 PM, John Mayfield wrote: > Is there something that the compute2DCoords() is doing that makes it a >> dependency for WedgeMolBonds() > > > Yes, calculating 2D coordinates. Look at these two molecules, they are the > same but the atoms have been positioned differently i