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- 19:10, 30 January 2025 Things we are trying (hist | edit) [173 bytes] Frodo (talk | contribs) (asdf)
- 01:14, 30 January 2025 Protocols (hist | edit) [111 bytes] Frodo (talk | contribs) (asdf)
- 20:17, 24 January 2025 CHARMM (hist | edit) [2,027 bytes] Khtang (talk | contribs) (Created page with "CHARMM is a molecular simulation software from Harvard. = Install CHARMM = == Requirements == gcc --version * Upgrade to at least GCC 7 ( if need) https://linuxhostsupport.com/blog/how-to-install-gcc-on-centos-7/ * Upgrade Cmake (version 3+) Please make sure that you are using the same C and Fortran compiler version for these dependencies below otherwise CHARMM won’t compile wget https://cmake.org/files/v3.20/cmake-3.20.5.tar.gz tar xvzf cmake-3.20.5.tar.gz cd...")
- 18:50, 8 December 2024 Zinc-22r (hist | edit) [2,331 bytes] Frodo (talk | contribs) (asdf)
- 21:55, 6 December 2024 Small change analogs (hist | edit) [1,026 bytes] Omailhot (talk | contribs) (Created page with "'''Step 0: source my environment''' All I'm developing is part of a single Python package called bksltk (BKS-lab Toolkit). So just source my Python environment on gimel2 (or other gimelX which has Python3) and you'll have access to everything: source /nfs/home/omailhot/pyenv_source.sh Then, you can use the get_all_analogs_smiles_set() method from the toolkit, which will return all smiles of small change analogs, starting from a single smiles string: from bksltk.an...")
- 23:42, 26 November 2024 Getting resh up (hist | edit) [218 bytes] Frodo (talk | contribs) (asdf)
- 19:45, 26 November 2024 Combinatorial analogs (hist | edit) [1,564 bytes] Omailhot (talk | contribs) (Created page with "Here's an example of how to generate combinatorial analogs from the same parent. Make sure to source my environment first: source /nfs/home/omailhot/pyenv_source.sh Then, you will want to create a .png file of your parent with standard numbering on it. We'll use etomidate in this example: from bksltk.analogs import write_numbered_parent_png, make_analogs_combinations eto_smiles = 'CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2' write_numbered_parent_png(eto_smiles, 'test_p...")
- 16:33, 22 November 2024 News of 2024-12 Dec (hist | edit) [704 bytes] Frodo (talk | contribs) (asdf)
- 14:18, 22 November 2024 Large scale docking strategy (hist | edit) [843 bytes] Frodo (talk | contribs) (asdf)
- 19:08, 14 November 2024 News of 2024-11 Nov (hist | edit) [2,150 bytes] Frodo (talk | contribs) (asdf) originally created as "News of Nov-24"
- 17:26, 1 November 2024 Friendly reminder (hist | edit) [646 bytes] Frodo (talk | contribs) (asdf)